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PUBCHEM-ZINC01633589

 MMsINC code: MMs02817085
Type: Neutral
Formula: C29H22N2O3
SMILES:   OC(Cc1n(c2c(cccc2)c1C(=O)c1ccccc1)C(=O)c1ccccc1)c1ncccc1
InChI:   InChI=1/C29H22N2O3/c32-26(23-16-9-10-18-30-23)19-25-27(28(33)20-11-3-1-4-12-20)22-15-7-8-17-24(22)31(25)29(34)21-13-5-2-6-14-21/h1-18,26,32H,19H2/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.506 g/mol  logS: -6.4449  SlogP: 5.32737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.37194  Sterimol/B1: 2.72189  Sterimol/B2: 3.002  Sterimol/B3: 7.11814
  Sterimol/B4: 12.137  Sterimol/L: 15.4763 
 
 Surface and Volume Properties
  Accessible surface: 716.577  Positive charged surface: 382.444  Negative charged surface: 331.356  Volume: 434.5
  Hydrophobic surface: 646.387  Hydrophilic surface: 70.19
 
 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.