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CHEMDIV-ZINC02688301

 MMsINC code: MMs00884136
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(CC)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1cc(OC)ccc1)c1ccccc1
InChI:   InChI=1/C26H23N3O2/c1-3-31-21-12-13-24-22(15-21)26-23(25(27-28-26)19-9-5-4-6-10-19)17-29(24)16-18-8-7-11-20(14-18)30-2/h4-15,17H,3,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.79362  SlogP: 5.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077256  Sterimol/B1: 2.48278  Sterimol/B2: 3.45762  Sterimol/B3: 4.4969
  Sterimol/B4: 11.1951  Sterimol/L: 18.442 
 
 Surface and Volume Properties
  Accessible surface: 707.763  Positive charged surface: 440.683  Negative charged surface: 267.08  Volume: 402.625
  Hydrophobic surface: 598.925  Hydrophilic surface: 108.838
 
 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.