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CHEMBRIDGE-ZINC03003292

 MMsINC code: MMs00751215
Type: Neutral
Formula: C26H23N3O5
SMILES:   O=C1N(CCCCN(C(=O)c2cc([N+](=O)[O-])ccc2)c2ccc(cc2)C)C(=O)c2c
1cccc2
InChI:   InChI=1/C26H23N3O5/c1-18-11-13-20(14-12-18)27(24(30)19-7-6-8-21(17-19)29(33)34)15-4-5-16-28-25(31)22-9-2-3-10-23(22)26(28)32/h2-3,6-14,17H,4-5,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.486 g/mol  logS: -7.26076  SlogP: 4.62642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305909  Sterimol/B1: 2.12776  Sterimol/B2: 3.15921  Sterimol/B3: 3.4331
  Sterimol/B4: 13.9579  Sterimol/L: 18.1131 
 
 Surface and Volume Properties
  Accessible surface: 732.25  Positive charged surface: 372.286  Negative charged surface: 359.964  Volume: 420.75
  Hydrophobic surface: 552.659  Hydrophilic surface: 179.591
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.