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CHEMBRIDGE-ZINC02854799

 MMsINC code: MMs00727430
Type: Neutral
Formula: C26H22N4O4
SMILES:   O=C(N\C(=C/c1cc([N+](=O)[O-])ccc1)\C(=O)NCCc1c2c([nH]c1)cccc
2)c1ccccc1
InChI:   InChI=1/C26H22N4O4/c31-25(19-8-2-1-3-9-19)29-24(16-18-7-6-10-21(15-18)30(33)34)26(32)27-14-13-20-17-28-23-12-5-4-11-22(20)23/h1-12,15-17,28H,13-14H2,(H,27,32)(H,29,31)/b24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.486 g/mol  logS: -6.95235  SlogP: 4.20587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071918  Sterimol/B1: 3.25237  Sterimol/B2: 4.01231  Sterimol/B3: 4.50976
  Sterimol/B4: 11.3941  Sterimol/L: 17.3505 
 
 Surface and Volume Properties
  Accessible surface: 741.22  Positive charged surface: 380.978  Negative charged surface: 355.665  Volume: 424.75
  Hydrophobic surface: 564.605  Hydrophilic surface: 176.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.