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NCID-ZINC01692637

 MMsINC code: MMs02324274
Type: Tautomer
Formula: C30H26N2O2
SMILES:   O=C/1N(C(\C\1=C(/O)\CC(Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H26N2O2/c33-27(21-26(22-13-5-1-6-14-22)31-24-17-9-3-10-18-24)28-29(23-15-7-2-8-16-23)32(30(28)34)25-19-11-4-12-20-25/h1-20,26,29,31,33H,21H2/b28-27-/t26-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.55 g/mol  logS: -6.82783  SlogP: 7.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165991  Sterimol/B1: 2.51498  Sterimol/B2: 3.42069  Sterimol/B3: 6.02632
  Sterimol/B4: 11.2861  Sterimol/L: 16.9382 
 
 Surface and Volume Properties
  Accessible surface: 732.416  Positive charged surface: 383.762  Negative charged surface: 347.854  Volume: 452.125
  Hydrophobic surface: 654.743  Hydrophilic surface: 77.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02324272
NCID-ZINC01692637