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COMGENEX-ZINC04807722

 MMsINC code: MMs01163674
Type: Neutral
Formula: C23H24N4O4
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)NC1CCCCC1)-c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C23H24N4O4/c1-31-20-9-5-6-16(14-20)21-15-22(23(28)24-17-7-3-2-4-8-17)26(25-21)18-10-12-19(13-11-18)27(29)30/h5-6,9-15,17H,2-4,7-8H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -6.54477  SlogP: 4.5186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429413  Sterimol/B1: 3.50972  Sterimol/B2: 3.84455  Sterimol/B3: 4.58772
  Sterimol/B4: 10.2431  Sterimol/L: 19.1085 
 
 Surface and Volume Properties
  Accessible surface: 704.453  Positive charged surface: 430.977  Negative charged surface: 273.476  Volume: 394.25
  Hydrophobic surface: 571.89  Hydrophilic surface: 132.563
 
 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.