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ENAMINE-ZINC03393498

 MMsINC code: MMs01415289
Type: Neutral
Formula: C22H22N2O4
SMILES:   O1c2c(ccc(NC(OCC)=O)c2)C(=CC1=O)CN1c2c(CC1C)cccc2
InChI:   InChI=1/C22H22N2O4/c1-3-27-22(26)23-17-8-9-18-16(11-21(25)28-20(18)12-17)13-24-14(2)10-15-6-4-5-7-19(15)24/h4-9,11-12,14H,3,10,13H2,1-2H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -5.61954  SlogP: 4.00857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573528  Sterimol/B1: 2.50457  Sterimol/B2: 5.06389  Sterimol/B3: 5.23651
  Sterimol/B4: 5.38748  Sterimol/L: 18.9257 
 
 Surface and Volume Properties
  Accessible surface: 633.855  Positive charged surface: 399.622  Negative charged surface: 234.233  Volume: 357.875
  Hydrophobic surface: 466.008  Hydrophilic surface: 167.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.