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COMGENEX-ZINC04461013

 MMsINC code: MMs01140712
Type: Neutral
Formula: C21H22N4O5
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NC(C)C)-c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C21H22N4O5/c1-13(2)22-21(26)19-12-18(17-10-9-16(29-3)11-20(17)30-4)23-24(19)14-5-7-15(8-6-14)25(27)28/h5-13H,1-4H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -5.77843  SlogP: 3.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359827  Sterimol/B1: 2.06571  Sterimol/B2: 3.16184  Sterimol/B3: 4.57789
  Sterimol/B4: 10.9489  Sterimol/L: 17.8743 
 
 Surface and Volume Properties
  Accessible surface: 694.577  Positive charged surface: 432.017  Negative charged surface: 262.56  Volume: 379.375
  Hydrophobic surface: 518.398  Hydrophilic surface: 176.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.