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ENAMINE-ZINC03332534

 MMsINC code: MMs01377656
Type: Neutral
Formula: C19H22Cl2N2O2
SMILES:   Clc1c(cccc1Cl)CN(C(C(=O)NCc1ccc(OC)cc1)C)C
InChI:   InChI=1/C19H22Cl2N2O2/c1-13(23(2)12-15-5-4-6-17(20)18(15)21)19(24)22-11-14-7-9-16(25-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.303 g/mol  logS: -5.04297  SlogP: 4.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451362  Sterimol/B1: 2.41012  Sterimol/B2: 2.67106  Sterimol/B3: 4.85561
  Sterimol/B4: 6.26197  Sterimol/L: 20.3747 
 
 Surface and Volume Properties
  Accessible surface: 638.096  Positive charged surface: 384.098  Negative charged surface: 253.997  Volume: 357.625
  Hydrophobic surface: 568.521  Hydrophilic surface: 69.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01377657
ENAMINE-ZINC03332534