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CHEMBRIDGE-ZINC05013641

MMsINC code: MMs00826459

Type: Neutral
Formula: C26H21N3O
SMILES:   O=C1N(c2c(cc(cc2)C)C1(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)
C
InChI:   InChI=1/C26H21N3O/c1-16-11-12-24-19(13-16)26(25(30)29(24)2,20-14-27-22-9-5-3-7-17(20)22)21-15-28-23-10-6-4-8-18(21)23/h3-15,27-28H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.474 g/mol  logS: -6.00349  SlogP: 5.26842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361435  Sterimol/B1: 2.35711  Sterimol/B2: 2.47806  Sterimol/B3: 8.06984
  Sterimol/B4: 9.90542  Sterimol/L: 13.8631 
 
 Surface and Volume Properties
  Accessible surface: 624.945  Positive charged surface: 376.202  Negative charged surface: 244.959  Volume: 382.75
  Hydrophobic surface: 529.636  Hydrophilic surface: 95.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0

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Ions/Tautomers related molecules: no related molecules available.