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CHEMDIV-ZINC06806524

 MMsINC code: MMs01033946
Type: Neutral
Formula: C24H26N4O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)\C=C(/O)\Nc1ccc(cc1)CC)cc3)CCCCC2
InChI:   InChI=1/C24H26N4O3/c1-2-16-7-9-17(10-8-16)25-22(29)15-23(30)26-18-11-12-20-19(14-18)24(31)28-13-5-3-4-6-21(28)27-20/h7-12,14-15,25,29H,2-6,13H2,1H3,(H,26,30)/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -5.73942  SlogP: 4.75877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167371  Sterimol/B1: 2.54843  Sterimol/B2: 3.17334  Sterimol/B3: 3.74828
  Sterimol/B4: 7.64191  Sterimol/L: 22.6017 
 
 Surface and Volume Properties
  Accessible surface: 720.545  Positive charged surface: 480.686  Negative charged surface: 239.859  Volume: 400.125
  Hydrophobic surface: 568.488  Hydrophilic surface: 152.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01033947
CHEMDIV-ZINC06806524


MMs01033948
CHEMDIV-ZINC06806524


MMs01033950
CHEMDIV-ZINC06806524


MMs01033949
CHEMDIV-ZINC06806524