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ENAMINE-ZINC06882108

 MMsINC code: MMs01710686
Type: Neutral
Formula: C18H20Cl2N2O
SMILES:   Clc1ccc(cc1)C(NC(=O)CN(Cc1ccc(Cl)cc1)C)C
InChI:   InChI=1/C18H20Cl2N2O/c1-13(15-5-9-17(20)10-6-15)21-18(23)12-22(2)11-14-3-7-16(19)8-4-14/h3-10,13H,11-12H2,1-2H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.277 g/mol  logS: -4.99259  SlogP: 4.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693513  Sterimol/B1: 1.97075  Sterimol/B2: 3.09427  Sterimol/B3: 4.58564
  Sterimol/B4: 6.29585  Sterimol/L: 20.2183 
 
 Surface and Volume Properties
  Accessible surface: 619.407  Positive charged surface: 320.179  Negative charged surface: 299.228  Volume: 329.375
  Hydrophobic surface: 559.67  Hydrophilic surface: 59.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01710687
ENAMINE-ZINC06882108