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CHEMDIV-ZINC02688706

 MMsINC code: MMs00884157
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(CC)c1cc2C3=NN=C(C3=CN(c2cc1)Cc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H23N3O2/c1-3-31-21-13-14-24-22(15-21)26-23(17-29(24)16-18-7-5-4-6-8-18)25(27-28-26)19-9-11-20(30-2)12-10-19/h4-15,17H,3,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.262 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: 0.0451937  Sterimol/B1: 2.9065  Sterimol/B2: 3.60619  Sterimol/B3: 3.80669
  Sterimol/B4: 9.28188  Sterimol/L: 20.4763 
 
 Surface and Volume Properties
  Accessible surface: 705.359  Positive charged surface: 438.74  Negative charged surface: 266.619  Volume: 403
  Hydrophobic surface: 597.269  Hydrophilic surface: 108.09
 
 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.