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CHEMBRIDGE-ZINC04980997

 MMsINC code: MMs00818325
Type: Tautomer
Formula: C19H23ClN2
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C19H23ClN2/c1-15-3-4-16(2)19(13-15)22-11-9-21(10-12-22)14-17-5-7-18(20)8-6-17/h3-8,13H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.86 g/mol  logS: -4.4956  SlogP: 4.54544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114515  Sterimol/B1: 2.02899  Sterimol/B2: 4.22439  Sterimol/B3: 4.24524
  Sterimol/B4: 7.63599  Sterimol/L: 16.4343 
 
 Surface and Volume Properties
  Accessible surface: 579.435  Positive charged surface: 359.626  Negative charged surface: 219.809  Volume: 319.75
  Hydrophobic surface: 562.156  Hydrophilic surface: 17.279
 
 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:


MMs00818324
CHEMBRIDGE-ZINC04980997