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CHEMDIV-ZINC02691930

 MMsINC code: MMs00884544
Type: Neutral
Formula: C26H23N3O
SMILES:   O(C)c1ccc(cc1)C1=NN=C2C1=CN(c1c2cc(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C26H23N3O/c1-17-4-7-19(8-5-17)15-29-16-23-25(20-9-11-21(30-3)12-10-20)27-28-26(23)22-14-18(2)6-13-24(22)29/h4-14,16H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=175.957 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: 0.0638128  Sterimol/B1: 2.16529  Sterimol/B2: 2.3091  Sterimol/B3: 5.65336
  Sterimol/B4: 11.8648  Sterimol/L: 17.4364 
 
 Surface and Volume Properties
  Accessible surface: 681.703  Positive charged surface: 413.782  Negative charged surface: 267.922  Volume: 396.625
  Hydrophobic surface: 604.664  Hydrophilic surface: 77.039
 
 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.