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CHEMDIV-ZINC02691946

 MMsINC code: MMs00884548
Type: Neutral
Formula: C26H23N3O
SMILES:   O(C)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(cc1)C)Cc1cc(ccc1)C
InChI:   InChI=1/C26H23N3O/c1-17-5-4-6-19(13-17)15-29-16-23-25(20-8-10-21(30-3)11-9-20)27-28-26(23)22-14-18(2)7-12-24(22)29/h4-14,16H,15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -7.36387  SlogP: 5.68954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610887  Sterimol/B1: 2.32477  Sterimol/B2: 2.4983  Sterimol/B3: 4.91181
  Sterimol/B4: 10.2747  Sterimol/L: 17.8152 
 
 Surface and Volume Properties
  Accessible surface: 680.668  Positive charged surface: 407.769  Negative charged surface: 272.9  Volume: 394
  Hydrophobic surface: 603.605  Hydrophilic surface: 77.063
 
 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.