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CHEMDIV-ZINC06806524

 MMsINC code: MMs01033949
Type: Tautomer
Formula: C24H26N4O3
SMILES:   O=C1N2C(=Nc3c1cc(N/C(/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/h7-12,14-15,26,30H,2-6,13H2,1H3,(H,25,29)/b23-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2445 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: 0.0219399  Sterimol/B1: 2.1088  Sterimol/B2: 2.43047  Sterimol/B3: 4.67077
  Sterimol/B4: 8.19809  Sterimol/L: 21.6296 
 
 Surface and Volume Properties
  Accessible surface: 717.318  Positive charged surface: 473.279  Negative charged surface: 244.039  Volume: 400.875
  Hydrophobic surface: 565.728  Hydrophilic surface: 151.59
 
 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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Parent related molecule:


MMs01033946
CHEMDIV-ZINC06806524