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CHEMDIV-ZINC05152332

 MMsINC code: MMs00993393
Type: Neutral
Formula: C14H20N2O3
SMILES:   O(CC)c1ccc(NC(=O)N2CC(O)CCC2)cc1
InChI:   InChI=1/C14H20N2O3/c1-2-19-13-7-5-11(6-8-13)15-14(18)16-9-3-4-12(17)10-16/h5-8,12,17H,2-4,9-10H2,1H3,(H,15,18)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.04963  SlogP: 2.0739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297173  Sterimol/B1: 2.68249  Sterimol/B2: 3.39212  Sterimol/B3: 3.84468
  Sterimol/B4: 5.01067  Sterimol/L: 16.5021 
 
 Surface and Volume Properties
  Accessible surface: 519.051  Positive charged surface: 375.931  Negative charged surface: 143.12  Volume: 258.875
  Hydrophobic surface: 401.663  Hydrophilic surface: 117.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.