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PUBCHEM-ZINC06203376

 MMsINC code: MMs03610945
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(CCOc1ccccc1)c1ccccc1\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C26H23N3O2/c1-18-14-23-24(15-19(18)2)29-26(28-23)21(17-27)16-20-8-6-7-11-25(20)31-13-12-30-22-9-4-3-5-10-22/h3-11,14-16H,12-13H2,1-2H3,(H,28,29)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -7.11358  SlogP: 5.70172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429919  Sterimol/B1: 3.03523  Sterimol/B2: 4.19393  Sterimol/B3: 7.40814
  Sterimol/B4: 8.42422  Sterimol/L: 16.4086 
 
 Surface and Volume Properties
  Accessible surface: 748.691  Positive charged surface: 442.579  Negative charged surface: 306.112  Volume: 406.25
  Hydrophobic surface: 650.765  Hydrophilic surface: 97.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.