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PUBCHEM-ZINC06924990

 MMsINC code: MMs03904387
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.573 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: 0.0740014  Sterimol/B1: 2.10939  Sterimol/B2: 3.58283  Sterimol/B3: 5.32026
  Sterimol/B4: 11.1122  Sterimol/L: 22.7482 
 
 Surface and Volume Properties
  Accessible surface: 792.549  Positive charged surface: 490.067  Negative charged surface: 302.482  Volume: 456
  Hydrophobic surface: 748.203  Hydrophilic surface: 44.346
 
 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.