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ENAMINE-ZINC03613176

 MMsINC code: MMs01524610
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)CCN1C(=O)C2C(CC=CC2)C1=O
InChI:   InChI=1/C19H22N2O4/c1-25-14-8-6-13(7-9-14)12-20-17(22)10-11-21-18(23)15-4-2-3-5-16(15)19(21)24/h2-3,6-9,15-16H,4-5,10-12H2,1H3,(H,20,22)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -1.9975  SlogP: 1.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575576  Sterimol/B1: 2.19094  Sterimol/B2: 4.10276  Sterimol/B3: 4.17455
  Sterimol/B4: 6.62056  Sterimol/L: 19.6858 
 
 Surface and Volume Properties
  Accessible surface: 628.301  Positive charged surface: 424.488  Negative charged surface: 203.813  Volume: 329.25
  Hydrophobic surface: 465.656  Hydrophilic surface: 162.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.