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CHEMBRIDGE-ZINC04599806

 MMsINC code: MMs00772605
Type: Neutral
Formula: C28H32N2O2
SMILES:   Oc1ccccc1CN1CCC(CC1)C(=O)N(Cc1ccccc1)CCc1ccccc1
InChI:   InChI=1/C28H32N2O2/c31-27-14-8-7-13-26(27)22-29-18-16-25(17-19-29)28(32)30(21-24-11-5-2-6-12-24)20-15-23-9-3-1-4-10-23/h1-14,25,31H,15-22H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -4.86709  SlogP: 5.40847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218297  Sterimol/B1: 2.39784  Sterimol/B2: 3.85936  Sterimol/B3: 6.27066
  Sterimol/B4: 12.3511  Sterimol/L: 15.2139 
 
 Surface and Volume Properties
  Accessible surface: 740.462  Positive charged surface: 463.056  Negative charged surface: 277.406  Volume: 443.625
  Hydrophobic surface: 674.886  Hydrophilic surface: 65.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00772606
CHEMBRIDGE-ZINC04599806