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COMGENEX-ZINC04798312

 MMsINC code: MMs01162628
Type: Neutral
Formula: C21H20N4O4
SMILES:   o1nc(nc1C1CCCN(C1)C(=O)c1cc([N+](=O)[O-])c(cc1)C)-c1ccccc1
InChI:   InChI=1/C21H20N4O4/c1-14-9-10-16(12-18(14)25(27)28)21(26)24-11-5-8-17(13-24)20-22-19(23-29-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -6.43088  SlogP: 3.97302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943375  Sterimol/B1: 1.969  Sterimol/B2: 2.9243  Sterimol/B3: 4.73639
  Sterimol/B4: 10.9018  Sterimol/L: 16.8146 
 
 Surface and Volume Properties
  Accessible surface: 646.992  Positive charged surface: 345.905  Negative charged surface: 301.087  Volume: 356
  Hydrophobic surface: 497.599  Hydrophilic surface: 149.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.