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ENAMINE-ZINC02628146

 MMsINC code: MMs01260321
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CCN1C(=O)C2(NC1=O)CCCc1c2cccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C22H24N2O4/c1-2-27-17-9-11-18(12-10-17)28-15-14-24-20(25)22(23-21(24)26)13-5-7-16-6-3-4-8-19(16)22/h3-4,6,8-12H,2,5,7,13-15H2,1H3,(H,23,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.92556  SlogP: 3.55917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785992  Sterimol/B1: 3.21603  Sterimol/B2: 4.58951  Sterimol/B3: 4.6112
  Sterimol/B4: 6.94279  Sterimol/L: 17.9052 
 
 Surface and Volume Properties
  Accessible surface: 642.137  Positive charged surface: 421.342  Negative charged surface: 220.795  Volume: 364.5
  Hydrophobic surface: 533.724  Hydrophilic surface: 108.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.