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COMGENEX-ZINC06690123

 MMsINC code: MMs01185385
Type: Ionized
Formula: C20H22N3O4-
SMILES:   o1cccc1C(=O)NC(C(C)C)c1nc2cc(ccc2n1C(C)C)C(=O)[O-]
InChI:   InChI=1/C20H23N3O4/c1-11(2)17(22-19(24)16-6-5-9-27-16)18-21-14-10-13(20(25)26)7-8-15(14)23(18)12(3)4/h5-12,17H,1-4H3,(H,22,24)(H,25,26)/p-1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.413 g/mol  logS: -4.81103  SlogP: 2.8918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164215  Sterimol/B1: 2.55429  Sterimol/B2: 3.72762  Sterimol/B3: 5.63044
  Sterimol/B4: 9.65463  Sterimol/L: 15.7919 
 
 Surface and Volume Properties
  Accessible surface: 626.698  Positive charged surface: 335.077  Negative charged surface: 291.621  Volume: 356.25
  Hydrophobic surface: 421.494  Hydrophilic surface: 205.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01185384
COMGENEX-ZINC06690123