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PUBCHEM-ZINC06973392

 MMsINC code: MMs03907671
Type: Neutral
Formula: C30H26N2O3
SMILES:   O1c2c(C3N(N=C(C3)c3ccc(OC)cc3)C1c1ccc(OCc3ccccc3)cc1)cccc2
InChI:   InChI=1/C30H26N2O3/c1-33-24-15-11-22(12-16-24)27-19-28-26-9-5-6-10-29(26)35-30(32(28)31-27)23-13-17-25(18-14-23)34-20-21-7-3-2-4-8-21/h2-18,28,30H,19-20H2,1H3/t28-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.549 g/mol  logS: -7.0726  SlogP: 6.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554701  Sterimol/B1: 2.54907  Sterimol/B2: 3.26086  Sterimol/B3: 4.1267
  Sterimol/B4: 13.8152  Sterimol/L: 19.2553 
 
 Surface and Volume Properties
  Accessible surface: 789.481  Positive charged surface: 487.549  Negative charged surface: 301.932  Volume: 454.25
  Hydrophobic surface: 749.292  Hydrophilic surface: 40.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.