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CHEMBRIDGE-ZINC02830341

 MMsINC code: MMs00721820
Type: Neutral
Formula: C21H24N2O3
SMILES:   OCC(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc(cc1)C)CC
InChI:   InChI=1/C21H24N2O3/c1-3-18(14-24)22-21(26)19(13-16-11-9-15(2)10-12-16)23-20(25)17-7-5-4-6-8-17/h4-13,18,24H,3,14H2,1-2H3,(H,22,26)(H,23,25)/b19-13-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.84321  SlogP: 2.65302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119738  Sterimol/B1: 2.04875  Sterimol/B2: 4.73098  Sterimol/B3: 6.49019
  Sterimol/B4: 8.02083  Sterimol/L: 15.7169 
 
 Surface and Volume Properties
  Accessible surface: 632.358  Positive charged surface: 394.229  Negative charged surface: 238.129  Volume: 357.5
  Hydrophobic surface: 525.649  Hydrophilic surface: 106.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.