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CHEMBRIDGE-ZINC03682135

 MMsINC code: MMs00754197
Type: Tautomer
Formula: C20H26N2
SMILES:   N1(CCN(CC1)CCC(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H26N2/c1-18(19-8-4-2-5-9-19)12-13-21-14-16-22(17-15-21)20-10-6-3-7-11-20/h2-11,18H,12-17H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.90538  SlogP: 4.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606171  Sterimol/B1: 2.22634  Sterimol/B2: 3.78283  Sterimol/B3: 3.92474
  Sterimol/B4: 6.48284  Sterimol/L: 17.8922 
 
 Surface and Volume Properties
  Accessible surface: 585.579  Positive charged surface: 398.858  Negative charged surface: 186.721  Volume: 322.875
  Hydrophobic surface: 551.754  Hydrophilic surface: 33.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00754196
CHEMBRIDGE-ZINC03682135