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KEYORGANICS-ZINC04106358

 MMsINC code: MMs02123407
Type: Neutral
Formula: C27H22N2O4
SMILES:   O1C(N2C=CC(=O)NC2=O)C=CC1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H22N2O4/c30-23-18-19-29(26(31)28-23)24-16-17-25(32-24)33-27(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-19,24-25H,(H,28,30,31)/t24-,25+/m1/s1

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Potential Energy
Epot(MMFF94)=97.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.483 g/mol  logS: -6.31216  SlogP: 4.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273337  Sterimol/B1: 2.37096  Sterimol/B2: 4.03354  Sterimol/B3: 7.3081
  Sterimol/B4: 8.05308  Sterimol/L: 15.7276 
 
 Surface and Volume Properties
  Accessible surface: 670.15  Positive charged surface: 378.09  Negative charged surface: 292.06  Volume: 410.75
  Hydrophobic surface: 538.508  Hydrophilic surface: 131.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.