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CHEMBRIDGE-ZINC02842865

MMsINC code: MMs00724918

Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C)c1ccc(cc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C14H22N2O2/c1-4-16(5-2)11-10-15-14(17)12-6-8-13(18-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.1337  SlogP: 1.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379612  Sterimol/B1: 2.38219  Sterimol/B2: 2.39347  Sterimol/B3: 4.58989
  Sterimol/B4: 6.5386  Sterimol/L: 16.9811 
 
 Surface and Volume Properties
  Accessible surface: 528.896  Positive charged surface: 386.007  Negative charged surface: 142.89  Volume: 266.25
  Hydrophobic surface: 429.941  Hydrophilic surface: 98.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00724919
CHEMBRIDGE-ZINC02842865