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NCID-ZINC05663424

 MMsINC code: MMs02484304
Type: Neutral
Formula: C28H25N5O4
SMILES:   O1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(N=[N+]=[N-])CC1N1C=CC(
=O)NC1=O
InChI:   InChI=1/C28H25N5O4/c29-32-31-23-18-26(33-17-16-25(34)30-27(33)35)37-24(23)19-36-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-17,23-24,26H,18-19H2,(H,30,34,35)/t23-,24-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=142.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.539 g/mol  logS: -6.2935  SlogP: 5.166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257051  Sterimol/B1: 2.53796  Sterimol/B2: 5.36246  Sterimol/B3: 7.36032
  Sterimol/B4: 8.941  Sterimol/L: 15.9907 
 
 Surface and Volume Properties
  Accessible surface: 744.428  Positive charged surface: 406.244  Negative charged surface: 338.183  Volume: 456.75
  Hydrophobic surface: 569.731  Hydrophilic surface: 174.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.