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COMGENEX-ZINC04732947

 MMsINC code: MMs01156028
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1ccc(cc1)-c1nn(c(c1)C(=O)N1CCCCC1)-c1ccc([N+](=O)[O-])c
c1
InChI:   InChI=1/C22H22N4O4/c1-30-19-11-5-16(6-12-19)20-15-21(22(27)24-13-3-2-4-14-24)25(23-20)17-7-9-18(10-8-17)26(28)29/h5-12,15H,2-4,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -5.72179  SlogP: 4.0822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384054  Sterimol/B1: 3.22357  Sterimol/B2: 3.45717  Sterimol/B3: 6.9862
  Sterimol/B4: 7.19038  Sterimol/L: 18.4817 
 
 Surface and Volume Properties
  Accessible surface: 666.959  Positive charged surface: 399.302  Negative charged surface: 267.657  Volume: 376.5
  Hydrophobic surface: 536.03  Hydrophilic surface: 130.929
 
 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.