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CHEMSTAR-ZINC04544172

 MMsINC code: MMs01115974
Type: Neutral
Formula: C24H21N3O2
SMILES:   O(C)c1cc(ccc1OC)\C=N\c1n(nc(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H21N3O2/c1-28-22-14-13-18(15-23(22)29-2)17-25-24-16-21(19-9-5-3-6-10-19)26-27(24)20-11-7-4-8-12-20/h3-17H,1-2H3/b25-17+

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Potential Energy
Epot(MMFF94)=136.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.27073  SlogP: 5.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011763  Sterimol/B1: 2.65146  Sterimol/B2: 2.90136  Sterimol/B3: 7.24722
  Sterimol/B4: 7.26251  Sterimol/L: 19.0051 
 
 Surface and Volume Properties
  Accessible surface: 692.688  Positive charged surface: 434.768  Negative charged surface: 257.92  Volume: 381.875
  Hydrophobic surface: 642.266  Hydrophilic surface: 50.422
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.