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COMGENEX-ZINC06722957

 MMsINC code: MMs01193627
Type: Ionized
Formula: C20H19ClN3O3-
SMILES:   Clc1cc(ccc1)CC(=O)NCc1nc2cc(ccc2n1C(C)C)C(=O)[O-]
InChI:   InChI=1/C20H20ClN3O3/c1-12(2)24-17-7-6-14(20(26)27)10-16(17)23-18(24)11-22-19(25)9-13-4-3-5-15(21)8-13/h3-8,10,12H,9,11H2,1-2H3,(H,22,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.843 g/mol  logS: -5.12447  SlogP: 2.85487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509668  Sterimol/B1: 2.44218  Sterimol/B2: 2.51942  Sterimol/B3: 4.43578
  Sterimol/B4: 8.11152  Sterimol/L: 19.407 
 
 Surface and Volume Properties
  Accessible surface: 643.355  Positive charged surface: 321.84  Negative charged surface: 321.516  Volume: 357.375
  Hydrophobic surface: 450.853  Hydrophilic surface: 192.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01193626
COMGENEX-ZINC06722957