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CHEMDIV-ZINC06912573

 MMsINC code: MMs01059937
Type: Neutral
Formula: C25H31N3O
SMILES:   O=C(NC1CCN(CC1)Cc1ccccc1)c1cc2c(n(CC)c(C)c2C)cc1
InChI:   InChI=1/C25H31N3O/c1-4-28-19(3)18(2)23-16-21(10-11-24(23)28)25(29)26-22-12-14-27(15-13-22)17-20-8-6-5-7-9-20/h5-11,16,22H,4,12-15,17H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -4.73416  SlogP: 5.20524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548633  Sterimol/B1: 2.30319  Sterimol/B2: 4.46646  Sterimol/B3: 4.56078
  Sterimol/B4: 7.59835  Sterimol/L: 20.1282 
 
 Surface and Volume Properties
  Accessible surface: 719.204  Positive charged surface: 474.431  Negative charged surface: 238.803  Volume: 411.75
  Hydrophobic surface: 648.495  Hydrophilic surface: 70.709
 
 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: 1
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Ions/Tautomers related molecules


MMs01059938
CHEMDIV-ZINC06912573