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CHEMDIV-ZINC02692222

 MMsINC code: MMs00884559
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1cc(ccc1)CN1C=C2C(=NN=C2c2ccc(OC)cc2)c2cc(ccc12)C
InChI:   InChI=1/C26H23N3O2/c1-17-7-12-24-22(13-17)26-23(16-29(24)15-18-5-4-6-21(14-18)31-3)25(27-28-26)19-8-10-20(30-2)11-9-19/h4-14,16H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.94033  SlogP: 5.38972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755637  Sterimol/B1: 2.25015  Sterimol/B2: 3.65931  Sterimol/B3: 4.27054
  Sterimol/B4: 10.8638  Sterimol/L: 17.3241 
 
 Surface and Volume Properties
  Accessible surface: 696.272  Positive charged surface: 447.297  Negative charged surface: 248.975  Volume: 404.375
  Hydrophobic surface: 609.124  Hydrophilic surface: 87.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.