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CHEMBRIDGE-ZINC02893900

 MMsINC code: MMs00737288
Type: Tautomer
Formula: C19H23ClN2
SMILES:   Clc1cc(ccc1)CN1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C19H23ClN2/c1-15-6-7-16(2)19(12-15)22-10-8-21(9-11-22)14-17-4-3-5-18(20)13-17/h3-7,12-13H,8-11,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.884 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: 0.118917  Sterimol/B1: 2.07872  Sterimol/B2: 4.36976  Sterimol/B3: 5.28068
  Sterimol/B4: 7.69535  Sterimol/L: 15.4385 
 
 Surface and Volume Properties
  Accessible surface: 584.671  Positive charged surface: 358.466  Negative charged surface: 226.206  Volume: 322
  Hydrophobic surface: 567.348  Hydrophilic surface: 17.323
 
 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:


MMs00737287
CHEMBRIDGE-ZINC02893900