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CHEMDIV-ZINC02689426

 MMsINC code: MMs00884269
Type: Neutral
Formula: C26H23N3O
SMILES:   O(CC)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(cc1)C)Cc1ccccc1
InChI:   InChI=1/C26H23N3O/c1-3-30-21-12-10-20(11-13-21)25-23-17-29(16-19-7-5-4-6-8-19)24-14-9-18(2)15-22(24)26(23)28-27-25/h4-15,17H,3,16H2,1-2H3

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Potential Energy
Epot(MMFF94)=171.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -7.21716  SlogP: 5.77122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418298  Sterimol/B1: 3.32516  Sterimol/B2: 4.06071  Sterimol/B3: 5.96192
  Sterimol/B4: 6.12567  Sterimol/L: 18.7475 
 
 Surface and Volume Properties
  Accessible surface: 683.559  Positive charged surface: 399.455  Negative charged surface: 284.104  Volume: 396.125
  Hydrophobic surface: 588.059  Hydrophilic surface: 95.5
 
 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.