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CHEMBRIDGE-ZINC02750349

 MMsINC code: MMs00715181
Type: Neutral
Formula: C21H22N2O2
SMILES:   O=C(NC(CNC(=O)\C=C\c1ccccc1)C)\C=C\c1ccccc1
InChI:   InChI=1/C21H22N2O2/c1-17(23-21(25)15-13-19-10-6-3-7-11-19)16-22-20(24)14-12-18-8-4-2-5-9-18/h2-15,17H,16H2,1H3,(H,22,24)(H,23,25)/b14-12+,15-13+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.81033  SlogP: 3.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435592  Sterimol/B1: 2.35945  Sterimol/B2: 3.43738  Sterimol/B3: 3.80358
  Sterimol/B4: 10.4105  Sterimol/L: 18.6474 
 
 Surface and Volume Properties
  Accessible surface: 670.697  Positive charged surface: 371.765  Negative charged surface: 298.932  Volume: 343.5
  Hydrophobic surface: 563.676  Hydrophilic surface: 107.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.