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COMGENEX-ZINC04929214

 MMsINC code: MMs01170746
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N(CC)CC)-c1cc([N+](=O)[O-])ccc
1
InChI:   InChI=1/C21H22N4O4/c1-4-23(5-2)21(26)20-14-19(15-8-6-11-18(12-15)29-3)22-24(20)16-9-7-10-17(13-16)25(27)28/h6-14H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -5.62206  SlogP: 3.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061431  Sterimol/B1: 2.51563  Sterimol/B2: 3.09991  Sterimol/B3: 5.09638
  Sterimol/B4: 10.7709  Sterimol/L: 16.3395 
 
 Surface and Volume Properties
  Accessible surface: 659.695  Positive charged surface: 391.097  Negative charged surface: 268.598  Volume: 369.5
  Hydrophobic surface: 494.896  Hydrophilic surface: 164.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.