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ENAMINE-ZINC06540545

 MMsINC code: MMs01669054
Type: Neutral
Formula: C14H20N2O3
SMILES:   O(C)c1cc(ccc1)C(=O)NC(C(=O)NCCC)C
InChI:   InChI=1/C14H20N2O3/c1-4-8-15-13(17)10(2)16-14(18)11-6-5-7-12(9-11)19-3/h5-7,9-10H,4,8H2,1-3H3,(H,15,17)(H,16,18)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.61015  SlogP: 1.3397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282714  Sterimol/B1: 2.37056  Sterimol/B2: 3.18322  Sterimol/B3: 4.03972
  Sterimol/B4: 5.12272  Sterimol/L: 19.1639 
 
 Surface and Volume Properties
  Accessible surface: 541.999  Positive charged surface: 375.815  Negative charged surface: 166.184  Volume: 266.25
  Hydrophobic surface: 414.119  Hydrophilic surface: 127.88
 
 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.