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ENAMINE-ZINC06882046

 MMsINC code: MMs01710583
Type: Neutral
Formula: C20H23Cl2N3O2
SMILES:   Clc1cc(NC(=O)CN(CC(=O)NCc2ccc(Cl)cc2)CC)c(cc1)C
InChI:   InChI=1/C20H23Cl2N3O2/c1-3-25(12-19(26)23-11-15-5-8-16(21)9-6-15)13-20(27)24-18-10-17(22)7-4-14(18)2/h4-10H,3,11-13H2,1-2H3,(H,23,26)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.329 g/mol  logS: -5.38159  SlogP: 4.14502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915754  Sterimol/B1: 2.4824  Sterimol/B2: 4.66421  Sterimol/B3: 5.06345
  Sterimol/B4: 10.2965  Sterimol/L: 17.6002 
 
 Surface and Volume Properties
  Accessible surface: 708.727  Positive charged surface: 382.878  Negative charged surface: 325.849  Volume: 379.875
  Hydrophobic surface: 614.252  Hydrophilic surface: 94.475
 
 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


MMs01710584
ENAMINE-ZINC06882046