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CHEMDIV-ZINC06809081

 MMsINC code: MMs01036591
Type: Tautomer
Formula: C18H21ClN2
SMILES:   Clc1cc(NCc2c3c(CN(C3)CC)ccc2)ccc1C
InChI:   InChI=1/C18H21ClN2/c1-3-21-11-15-6-4-5-14(17(15)12-21)10-20-16-8-7-13(2)18(19)9-16/h4-9,20H,3,10-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.833 g/mol  logS: -4.16506  SlogP: 5.39522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688296  Sterimol/B1: 2.33404  Sterimol/B2: 3.64103  Sterimol/B3: 4.80081
  Sterimol/B4: 8.87172  Sterimol/L: 15.8372 
 
 Surface and Volume Properties
  Accessible surface: 566.677  Positive charged surface: 347.683  Negative charged surface: 218.994  Volume: 302.875
  Hydrophobic surface: 516.312  Hydrophilic surface: 50.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01036590
CHEMDIV-ZINC06809081