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CHEMDIV-ZINC02690335

 MMsINC code: MMs00884389
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccccc1CN1C=C2C(=NN=C2c2ccc(cc2)C)c2cc(OC)ccc12
InChI:   InChI=1/C26H23N3O2/c1-17-8-10-18(11-9-17)25-22-16-29(15-19-6-4-5-7-24(19)31-3)23-13-12-20(30-2)14-21(23)26(22)28-27-25/h4-14,16H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=182.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.94033  SlogP: 5.38972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547519  Sterimol/B1: 3.40287  Sterimol/B2: 3.82589  Sterimol/B3: 4.82995
  Sterimol/B4: 7.14749  Sterimol/L: 18.2527 
 
 Surface and Volume Properties
  Accessible surface: 662.757  Positive charged surface: 429.032  Negative charged surface: 233.724  Volume: 402.25
  Hydrophobic surface: 584.599  Hydrophilic surface: 78.158
 
 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.