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KEYORGANICS-ZINC01396075

MMsINC code: MMs02103163

Type: Neutral
Formula: C14H18N2O3
SMILES:   O1CCCC1CNC(=O)c1[nH]cc(c1)C(=O)C1CC1
InChI:   InChI=1/C14H18N2O3/c17-13(9-3-4-9)10-6-12(15-7-10)14(18)16-8-11-2-1-5-19-11/h6-7,9,11,15H,1-5,8H2,(H,16,18)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.5216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.309 g/mol  logS: -1.43594  SlogP: 1.5162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266874  Sterimol/B1: 2.8415  Sterimol/B2: 2.92047  Sterimol/B3: 3.26378
  Sterimol/B4: 4.99557  Sterimol/L: 17.4805 
 
 Surface and Volume Properties
  Accessible surface: 525.185  Positive charged surface: 347.321  Negative charged surface: 177.864  Volume: 256.25
  Hydrophobic surface: 344.941  Hydrophilic surface: 180.244
 
 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.