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CHEMDIV-ZINC02690136

 MMsINC code: MMs00884362
Type: Neutral
Formula: C26H23N3O
SMILES:   O(C)c1ccc(cc1)CN1C=C2C(=NN=C2c2cc(C)c(cc2)C)c2c1cccc2
InChI:   InChI=1/C26H23N3O/c1-17-8-11-20(14-18(17)2)25-23-16-29(15-19-9-12-21(30-3)13-10-19)24-7-5-4-6-22(24)26(23)28-27-25/h4-14,16H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -7.36387  SlogP: 5.68954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071571  Sterimol/B1: 3.39336  Sterimol/B2: 4.30103  Sterimol/B3: 5.13244
  Sterimol/B4: 8.832  Sterimol/L: 15.9542 
 
 Surface and Volume Properties
  Accessible surface: 668.091  Positive charged surface: 400.399  Negative charged surface: 267.691  Volume: 394
  Hydrophobic surface: 592.677  Hydrophilic surface: 75.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.