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ENAMINE-ZINC06787322

 MMsINC code: MMs01697211
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2c(cccc2CC)c(c1)CNCc1ccc(cc1)C
InChI:   InChI=1/C19H22N2/c1-3-16-5-4-6-18-17(13-21-19(16)18)12-20-11-15-9-7-14(2)8-10-15/h4-10,13,20-21H,3,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -4.33279  SlogP: 4.86129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117139  Sterimol/B1: 2.10451  Sterimol/B2: 2.73049  Sterimol/B3: 6.31522
  Sterimol/B4: 6.36864  Sterimol/L: 16.7116 
 
 Surface and Volume Properties
  Accessible surface: 571.72  Positive charged surface: 361.726  Negative charged surface: 206.28  Volume: 305
  Hydrophobic surface: 486.672  Hydrophilic surface: 85.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01697210
ENAMINE-ZINC06787322