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ENAMINE-ZINC03390911

 MMsINC code: MMs01413432
Type: Neutral
Formula: C19H20Cl2N2O2
SMILES:   Clc1c(cccc1Cl)CN(C(C(=O)Nc1cc(ccc1)C(=O)C)C)C
InChI:   InChI=1/C19H20Cl2N2O2/c1-12(23(3)11-15-7-5-9-17(20)18(15)21)19(25)22-16-8-4-6-14(10-16)13(2)24/h4-10,12H,11H2,1-3H3,(H,22,25)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.287 g/mol  logS: -5.36082  SlogP: 4.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541565  Sterimol/B1: 2.14269  Sterimol/B2: 3.46601  Sterimol/B3: 4.29409
  Sterimol/B4: 8.68806  Sterimol/L: 16.3036 
 
 Surface and Volume Properties
  Accessible surface: 620.297  Positive charged surface: 321.551  Negative charged surface: 298.746  Volume: 349.125
  Hydrophobic surface: 529.483  Hydrophilic surface: 90.814
 
 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


MMs01413433
ENAMINE-ZINC03390911