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CHEMDIV-ZINC02689796

 MMsINC code: MMs00884321
Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1cc(ccc1)C)c1ccccc1
InChI:   InChI=1/C25H21N3O/c1-17-7-6-8-18(13-17)15-28-16-22-24(19-9-4-3-5-10-19)26-27-25(22)21-14-20(29-2)11-12-23(21)28/h3-14,16H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -6.88995  SlogP: 5.38112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659582  Sterimol/B1: 2.31416  Sterimol/B2: 2.49828  Sterimol/B3: 4.77449
  Sterimol/B4: 10.1946  Sterimol/L: 17.2508 
 
 Surface and Volume Properties
  Accessible surface: 651.891  Positive charged surface: 384.087  Negative charged surface: 267.804  Volume: 379.75
  Hydrophobic surface: 574.992  Hydrophilic surface: 76.899
 
 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.