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CHEMBRIDGE-ZINC01198859

 MMsINC code: MMs00686091
Type: Neutral
Formula: C26H21N3O
SMILES:   O=C(Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2)c1c2c(cccc2)c(cc1)C
InChI:   InChI=1/C26H21N3O/c1-16-12-14-21(20-8-4-3-7-19(16)20)26(30)29-24-15-18(13-11-17(24)2)25-27-22-9-5-6-10-23(22)28-25/h3-15H,1-2H3,(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.474 g/mol  logS: -8.9725  SlogP: 6.25224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170357  Sterimol/B1: 2.294  Sterimol/B2: 3.60964  Sterimol/B3: 5.46155
  Sterimol/B4: 7.28921  Sterimol/L: 18.8582 
 
 Surface and Volume Properties
  Accessible surface: 681.944  Positive charged surface: 377.024  Negative charged surface: 292.965  Volume: 387.125
  Hydrophobic surface: 627.78  Hydrophilic surface: 54.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.