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COMGENEX-ZINC06690647

 MMsINC code: MMs01186116
Type: Ionized
Formula: C19H21N4O4-
SMILES:   o1cccc1Cn1c2c(nc1C(NC(=O)NC(C)C)C)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C19H22N4O4/c1-11(2)20-19(26)21-12(3)17-22-15-9-13(18(24)25)6-7-16(15)23(17)10-14-5-4-8-27-14/h4-9,11-12H,10H2,1-3H3,(H,24,25)(H2,20,21,26)/p-1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.13741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.401 g/mol  logS: -4.24871  SlogP: 2.1716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137754  Sterimol/B1: 4.2173  Sterimol/B2: 4.87076  Sterimol/B3: 5.59991
  Sterimol/B4: 7.48885  Sterimol/L: 16.9149 
 
 Surface and Volume Properties
  Accessible surface: 644.07  Positive charged surface: 360.108  Negative charged surface: 283.962  Volume: 350.5
  Hydrophobic surface: 412.198  Hydrophilic surface: 231.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01186115
COMGENEX-ZINC06690647