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IBS-ZINC02110648

 MMsINC code: MMs01787433
Type: Neutral
Formula: C19H32N2O4
SMILES:   OC12C(CCCC1)CN(CC2)C(=O)C1N(CCC1)C(OC(C)(C)C)=O
InChI:   InChI=1/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3/t14-,15-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.475 g/mol  logS: -2.8283  SlogP: 2.5395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988862  Sterimol/B1: 2.461  Sterimol/B2: 3.12155  Sterimol/B3: 5.33605
  Sterimol/B4: 6.73026  Sterimol/L: 16.799 
 
 Surface and Volume Properties
  Accessible surface: 602.238  Positive charged surface: 467.696  Negative charged surface: 134.542  Volume: 351.5
  Hydrophobic surface: 484.598  Hydrophilic surface: 117.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.