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PUBCHEM-ZINC03032185

 MMsINC code: MMs02983231
Type: Neutral
Formula: C24H30N4O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc2nc(n(c2cc1)-c1cc(cc(c1)C)C)C
InChI:   InChI=1/C24H30N4O2/c1-17-13-18(2)15-21(14-17)28-19(3)26-22-16-20(5-6-23(22)28)24(29)25-7-4-8-27-9-11-30-12-10-27/h5-6,13-16H,4,7-12H2,1-3H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -4.99985  SlogP: 3.40286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426347  Sterimol/B1: 2.23901  Sterimol/B2: 2.40128  Sterimol/B3: 6.91027
  Sterimol/B4: 8.4061  Sterimol/L: 21.5094 
 
 Surface and Volume Properties
  Accessible surface: 751.141  Positive charged surface: 538.298  Negative charged surface: 212.843  Volume: 412.25
  Hydrophobic surface: 667.116  Hydrophilic surface: 84.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02983232
PUBCHEM-ZINC03032185