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ENAMINE-ZINC03564863

 MMsINC code: MMs01510855
Type: Neutral
Formula: C18H22N2O4
SMILES:   o1nc(C)c(C(OCC(=O)NC(CCc2ccccc2)C)=O)c1C
InChI:   InChI=1/C18H22N2O4/c1-12(9-10-15-7-5-4-6-8-15)19-16(21)11-23-18(22)17-13(2)20-24-14(17)3/h4-8,12H,9-11H2,1-3H3,(H,19,21)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.384 g/mol  logS: -3.57066  SlogP: 2.58571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571001  Sterimol/B1: 2.28828  Sterimol/B2: 2.558  Sterimol/B3: 5.04388
  Sterimol/B4: 8.16605  Sterimol/L: 18.6435 
 
 Surface and Volume Properties
  Accessible surface: 643.617  Positive charged surface: 370.877  Negative charged surface: 272.74  Volume: 324.75
  Hydrophobic surface: 525.188  Hydrophilic surface: 118.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.