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NANOSIN-ZINC01513809

 MMsINC code: MMs02197928
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C28H29N3O/c32-27(16-15-24-21-29-26-14-8-7-13-25(24)26)30-17-19-31(20-18-30)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-14,21,28-29H,15-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -5.24084  SlogP: 5.12977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838313  Sterimol/B1: 2.51848  Sterimol/B2: 4.26448  Sterimol/B3: 5.00659
  Sterimol/B4: 9.00853  Sterimol/L: 19.3309 
 
 Surface and Volume Properties
  Accessible surface: 735.622  Positive charged surface: 466.294  Negative charged surface: 264.682  Volume: 434.75
  Hydrophobic surface: 658.137  Hydrophilic surface: 77.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02197929
NANOSIN-ZINC01513809