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CHEMBRIDGE-ZINC00755152

 MMsINC code: MMs00643655
Type: Neutral
Formula: C27H28N2O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C27H28N2O/c30-27(25-20-24(25)21-10-4-1-5-11-21)29-18-16-28(17-19-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.534 g/mol  logS: -5.05067  SlogP: 4.8194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070202  Sterimol/B1: 3.2567  Sterimol/B2: 4.80043  Sterimol/B3: 5.61625
  Sterimol/B4: 5.66538  Sterimol/L: 18.7808 
 
 Surface and Volume Properties
  Accessible surface: 698.717  Positive charged surface: 436.19  Negative charged surface: 262.527  Volume: 414.375
  Hydrophobic surface: 653.822  Hydrophilic surface: 44.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00643656
CHEMBRIDGE-ZINC00755152