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CHEMBRIDGE-ZINC01229457

 MMsINC code: MMs00691936
Type: Tautomer
Formula: C21H28N2
SMILES:   N(CCc1ccccc1)(C)C1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C21H28N2/c1-22(15-12-19-8-4-2-5-9-19)21-13-16-23(17-14-21)18-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.469 g/mol  logS: -3.53597  SlogP: 4.09187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606547  Sterimol/B1: 2.20798  Sterimol/B2: 3.23657  Sterimol/B3: 3.9092
  Sterimol/B4: 8.2158  Sterimol/L: 16.8028 
 
 Surface and Volume Properties
  Accessible surface: 613.211  Positive charged surface: 428.698  Negative charged surface: 184.513  Volume: 340.5
  Hydrophobic surface: 604.919  Hydrophilic surface: 8.292
 
 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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Parent related molecule:


MMs00691935
CHEMBRIDGE-ZINC01229457