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PUBCHEM-ZINC04157782

 MMsINC code: MMs03094788
Type: Neutral
Formula: C31H27N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC(c1ccccc1)c1ccccc1)c1n2c(nc1)C=CC=C
2C
InChI:   InChI=1/C31H27N3O3/c1-21-9-8-14-29-32-19-26(34(21)29)25(24-15-16-27-28(17-24)37-20-36-27)18-30(35)33-31(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-17,19,25,31H,18,20H2,1H3,(H,33,35)/t25-/m1/s1

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Potential Energy
Epot(MMFF94)=130.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.575 g/mol  logS: -6.29768  SlogP: 6.0227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220598  Sterimol/B1: 4.05745  Sterimol/B2: 4.75854  Sterimol/B3: 6.67224
  Sterimol/B4: 8.58925  Sterimol/L: 17.8592 
 
 Surface and Volume Properties
  Accessible surface: 791.708  Positive charged surface: 468.325  Negative charged surface: 323.383  Volume: 475.375
  Hydrophobic surface: 697.342  Hydrophilic surface: 94.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.