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ENAMINE-ZINC05391295

 MMsINC code: MMs01608789
Type: Neutral
Formula: C19H22N2O4
SMILES:   o1nc(CC)c(C(OCC(=O)NC2CCCc3c2cccc3)=O)c1C
InChI:   InChI=1/C19H22N2O4/c1-3-15-18(12(2)25-21-15)19(23)24-11-17(22)20-16-10-6-8-13-7-4-5-9-14(13)16/h4-5,7,9,16H,3,6,8,10-11H2,1-2H3,(H,20,22)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -4.08284  SlogP: 2.99146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434517  Sterimol/B1: 2.65472  Sterimol/B2: 2.9514  Sterimol/B3: 4.09246
  Sterimol/B4: 7.68525  Sterimol/L: 16.1125 
 
 Surface and Volume Properties
  Accessible surface: 612.024  Positive charged surface: 376.295  Negative charged surface: 235.729  Volume: 329
  Hydrophobic surface: 499.086  Hydrophilic surface: 112.938
 
 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.