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COMGENEX-ZINC04526991

 MMsINC code: MMs01145111
Type: Tautomer
Formula: C19H23Cl2N
SMILES:   Clc1cc(Cl)ccc1CCNCc1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C19H23Cl2N/c1-19(2,3)16-7-4-14(5-8-16)13-22-11-10-15-6-9-17(20)12-18(15)21/h4-9,12,22H,10-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.306 g/mol  logS: -6.44291  SlogP: 5.88957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396604  Sterimol/B1: 2.47649  Sterimol/B2: 3.07947  Sterimol/B3: 4.71077
  Sterimol/B4: 5.26697  Sterimol/L: 19.9156 
 
 Surface and Volume Properties
  Accessible surface: 618.867  Positive charged surface: 330.281  Negative charged surface: 288.586  Volume: 334.125
  Hydrophobic surface: 544.437  Hydrophilic surface: 74.43
 
 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:


MMs01145110
COMGENEX-ZINC04526991