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OTAVA-ZINC03947300

 MMsINC code: MMs02582254
Type: Neutral
Formula: C26H21N3O3
SMILES:   O(CCc1ccccc1)c1ccc(cc1OC)\C=C(\C#N)/C=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C26H21N3O3/c1-31-24-16-19(11-12-23(24)32-14-13-18-7-3-2-4-8-18)15-20(17-27)25-28-22-10-6-5-9-21(22)26(30)29-25/h2-12,15-16H,13-14H2,1H3,(H,28,29,30)/b20-15-

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Potential Energy
Epot(MMFF94)=118.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.472 g/mol  logS: -6.78226  SlogP: 4.69725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171414  Sterimol/B1: 2.29971  Sterimol/B2: 3.68509  Sterimol/B3: 5.71829
  Sterimol/B4: 11.5227  Sterimol/L: 17.4882 
 
 Surface and Volume Properties
  Accessible surface: 725.465  Positive charged surface: 428.475  Negative charged surface: 296.989  Volume: 407.625
  Hydrophobic surface: 568.151  Hydrophilic surface: 157.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.