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CHEMDIV-ZINC04910385

 MMsINC code: MMs00964313
Type: Neutral
Formula: C24H28N4O
SMILES:   O=C(NCCN1CCCC1)c1cc(nc2c1cccc2)Nc1ccccc1CC
InChI:   InChI=1/C24H28N4O/c1-2-18-9-3-5-11-21(18)26-23-17-20(19-10-4-6-12-22(19)27-23)24(29)25-13-16-28-14-7-8-15-28/h3-6,9-12,17H,2,7-8,13-16H2,1H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.17709  SlogP: 4.36637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239671  Sterimol/B1: 2.27467  Sterimol/B2: 3.10125  Sterimol/B3: 3.41512
  Sterimol/B4: 11.8552  Sterimol/L: 19.344 
 
 Surface and Volume Properties
  Accessible surface: 709.626  Positive charged surface: 479.167  Negative charged surface: 224.89  Volume: 397
  Hydrophobic surface: 625.994  Hydrophilic surface: 83.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00964314
CHEMDIV-ZINC04910385