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COMGENEX-ZINC06775883

 MMsINC code: MMs01208077
Type: Neutral
Formula: C19H17Cl2N3O3
SMILES:   Clc1cc(N2C(=O)c3c(N(CC(=O)NCCC)C2=O)cc(Cl)cc3)ccc1
InChI:   InChI=1/C19H17Cl2N3O3/c1-2-8-22-17(25)11-23-16-10-13(21)6-7-15(16)18(26)24(19(23)27)14-5-3-4-12(20)9-14/h3-7,9-10H,2,8,11H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.269 g/mol  logS: -5.71991  SlogP: 4.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799787  Sterimol/B1: 2.86751  Sterimol/B2: 3.41697  Sterimol/B3: 4.95003
  Sterimol/B4: 9.38681  Sterimol/L: 17.2987 
 
 Surface and Volume Properties
  Accessible surface: 650.941  Positive charged surface: 325.36  Negative charged surface: 325.581  Volume: 354.125
  Hydrophobic surface: 531.326  Hydrophilic surface: 119.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.