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PUBCHEM-ZINC03094756

 MMsINC code: MMs02992675
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(CC)c1cc(ccc1O)\C=N\c1n(nc(c1)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-3-30-24-15-19(11-14-23(24)29)17-26-25-16-22(20-12-9-18(2)10-13-20)27-28(25)21-7-5-4-6-8-21/h4-17,29H,3H2,1-2H3/b26-17+

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Potential Energy
Epot(MMFF94)=126.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.65953  SlogP: 5.70262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125721  Sterimol/B1: 2.46277  Sterimol/B2: 2.70797  Sterimol/B3: 2.86154
  Sterimol/B4: 12.7892  Sterimol/L: 18.1633 
 
 Surface and Volume Properties
  Accessible surface: 731.283  Positive charged surface: 431.33  Negative charged surface: 299.953  Volume: 400.375
  Hydrophobic surface: 619.812  Hydrophilic surface: 111.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.