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CHEMBRIDGE-ZINC00376536

 MMsINC code: MMs00611315
Type: Neutral
Formula: C23H28N2O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)C1CCCC1
InChI:   InChI=1/C23H28N2O/c26-23(21-13-7-8-14-21)25-17-15-24(16-18-25)22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12,21-22H,7-8,13-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.57895  SlogP: 4.2059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950729  Sterimol/B1: 2.24325  Sterimol/B2: 3.41269  Sterimol/B3: 4.34081
  Sterimol/B4: 9.30716  Sterimol/L: 16.0096 
 
 Surface and Volume Properties
  Accessible surface: 629.395  Positive charged surface: 431.829  Negative charged surface: 197.565  Volume: 365.25
  Hydrophobic surface: 605.674  Hydrophilic surface: 23.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00611316
CHEMBRIDGE-ZINC00376536