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ENAMINE-ZINC06587675

 MMsINC code: MMs01679169
Type: Neutral
Formula: C20H21Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1C(NCC(=O)Nc1ccccc1C(=O)NC1CC1)C
InChI:   InChI=1/C20H21Cl2N3O2/c1-12(15-9-6-13(21)10-17(15)22)23-11-19(26)25-18-5-3-2-4-16(18)20(27)24-14-7-8-14/h2-6,9-10,12,14,23H,7-8,11H2,1H3,(H,24,27)(H,25,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.313 g/mol  logS: -5.61611  SlogP: 4.2704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591632  Sterimol/B1: 2.12028  Sterimol/B2: 4.65527  Sterimol/B3: 6.87057
  Sterimol/B4: 7.00948  Sterimol/L: 19.3679 
 
 Surface and Volume Properties
  Accessible surface: 695.412  Positive charged surface: 354.611  Negative charged surface: 340.801  Volume: 373.375
  Hydrophobic surface: 554.769  Hydrophilic surface: 140.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01679170
ENAMINE-ZINC06587675