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COMGENEX-ZINC04357378

 MMsINC code: MMs01132275
Type: Tautomer
Formula: C18H24N2
SMILES:   n1(cccc1CN(CC)C1CC1)Cc1ccc(cc1)C
InChI:   InChI=1/C18H24N2/c1-3-19(17-10-11-17)14-18-5-4-12-20(18)13-16-8-6-15(2)7-9-16/h4-9,12,17H,3,10-11,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.404 g/mol  logS: -2.86789  SlogP: 4.36192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30158  Sterimol/B1: 2.43369  Sterimol/B2: 2.86684  Sterimol/B3: 5.65248
  Sterimol/B4: 7.90467  Sterimol/L: 11.683 
 
 Surface and Volume Properties
  Accessible surface: 499.621  Positive charged surface: 329.213  Negative charged surface: 170.408  Volume: 299.625
  Hydrophobic surface: 417.237  Hydrophilic surface: 82.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01132274
COMGENEX-ZINC04357378