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ASINEX-ZINC00873925

 MMsINC code: MMs00203013
Type: Neutral
Formula: C14H20N2O4
SMILES:   OC(=O)C1CC=CCC1C(=O)N1CCC(CC1)C(=O)N
InChI:   InChI=1/C14H20N2O4/c15-12(17)9-5-7-16(8-6-9)13(18)10-3-1-2-4-11(10)14(19)20/h1-2,9-11H,3-8H2,(H2,15,17)(H,19,20)/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -0.17184  SlogP: 0.3773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15867  Sterimol/B1: 3.17427  Sterimol/B2: 4.17875  Sterimol/B3: 4.4481
  Sterimol/B4: 5.44589  Sterimol/L: 13.5572 
 
 Surface and Volume Properties
  Accessible surface: 481.042  Positive charged surface: 341.766  Negative charged surface: 139.276  Volume: 261.625
  Hydrophobic surface: 260.603  Hydrophilic surface: 220.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00203014
ASINEX-ZINC00873925