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IBS-ZINC05483441

 MMsINC code: MMs01952499
Type: Neutral
Formula: C24H21N3O2
SMILES:   o1cccc1C1=Nc2n(nc(C)c2-c2ccc(OC)cc2)C(C1)c1ccccc1
InChI:   InChI=1/C24H21N3O2/c1-16-23(18-10-12-19(28-2)13-11-18)24-25-20(22-9-6-14-29-22)15-21(27(24)26-16)17-7-4-3-5-8-17/h3-14,21H,15H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=109.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.59011  SlogP: 5.66952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176425  Sterimol/B1: 2.30485  Sterimol/B2: 3.65288  Sterimol/B3: 5.79621
  Sterimol/B4: 11.0405  Sterimol/L: 16.2064 
 
 Surface and Volume Properties
  Accessible surface: 665.748  Positive charged surface: 404.576  Negative charged surface: 261.172  Volume: 375.25
  Hydrophobic surface: 626.458  Hydrophilic surface: 39.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.