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NCID-ZINC05011237

 MMsINC code: MMs02427681
Type: Tautomer
Formula: C20H24N2
SMILES:   N(CC\C=C/1\c2c(CN(c3c\1cccc3)C)cccc2)(C)C
InChI:   InChI=1/C20H24N2/c1-21(2)14-8-12-18-17-10-5-4-9-16(17)15-22(3)20-13-7-6-11-19(18)20/h4-7,9-13H,8,14-15H2,1-3H3/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.426 g/mol  logS: -3.47137  SlogP: 4.10349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212557  Sterimol/B1: 2.47432  Sterimol/B2: 3.88984  Sterimol/B3: 5.90127
  Sterimol/B4: 6.88393  Sterimol/L: 14.481 
 
 Surface and Volume Properties
  Accessible surface: 535.607  Positive charged surface: 405.429  Negative charged surface: 130.178  Volume: 314.875
  Hydrophobic surface: 520.576  Hydrophilic surface: 15.031
 
 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:


MMs02427680
NCID-ZINC05011237