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ENAMINE-ZINC03315985

 MMsINC code: MMs01366910
Type: Neutral
Formula: C16H17Cl2N3O2
SMILES:   Clc1c(C)c(Cl)cnc1NC(=O)CNc1cc(ccc1OC)C
InChI:   InChI=1/C16H17Cl2N3O2/c1-9-4-5-13(23-3)12(6-9)19-8-14(22)21-16-15(18)10(2)11(17)7-20-16/h4-7,19H,8H2,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.237 g/mol  logS: -4.38424  SlogP: 4.06444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00758273  Sterimol/B1: 2.05532  Sterimol/B2: 2.37691  Sterimol/B3: 2.51219
  Sterimol/B4: 8.90598  Sterimol/L: 17.2964 
 
 Surface and Volume Properties
  Accessible surface: 600.664  Positive charged surface: 361.837  Negative charged surface: 238.827  Volume: 315.125
  Hydrophobic surface: 526.829  Hydrophilic surface: 73.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.