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NCID-ZINC05124705

 MMsINC code: MMs02443847
Type: Neutral
Formula: C34H30N4
SMILES:   N(C(\C=C/c1ccccc1)C#N)c1ccc(cc1)CCc1ccc(NC(\C=C/c2ccccc2)C#N
)cc1
InChI:   InChI=1/C34H30N4/c35-25-33(23-17-27-7-3-1-4-8-27)37-31-19-13-29(14-20-31)11-12-30-15-21-32(22-16-30)38-34(26-36)24-18-28-9-5-2-6-10-28/h1-10,13-24,33-34,37-38H,11-12H2/b23-17-,24-18-/t33-,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.642 g/mol  logS: -8.77128  SlogP: 7.50671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554902  Sterimol/B1: 2.33963  Sterimol/B2: 3.92078  Sterimol/B3: 7.34048
  Sterimol/B4: 8.70815  Sterimol/L: 22.5065 
 
 Surface and Volume Properties
  Accessible surface: 881.63  Positive charged surface: 469.848  Negative charged surface: 411.782  Volume: 515.625
  Hydrophobic surface: 714.318  Hydrophilic surface: 167.312
 
 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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Ions/Tautomers related molecules: no related molecules available.