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PUBCHEM-ZINC06569815

 MMsINC code: MMs03802305
Type: Neutral
Formula: C16H24N2O2
SMILES:   OC(=O)C1CCCN(C1)C(CCCC)c1cccnc1
InChI:   InChI=1/C16H24N2O2/c1-2-3-8-15(13-6-4-9-17-11-13)18-10-5-7-14(12-18)16(19)20/h4,6,9,11,14-15H,2-3,5,7-8,10,12H2,1H3,(H,19,20)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -1.86231  SlogP: 3.205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22141  Sterimol/B1: 3.42302  Sterimol/B2: 3.766  Sterimol/B3: 4.69745
  Sterimol/B4: 8.32522  Sterimol/L: 13.7023 
 
 Surface and Volume Properties
  Accessible surface: 533.011  Positive charged surface: 396.504  Negative charged surface: 136.507  Volume: 284
  Hydrophobic surface: 402.292  Hydrophilic surface: 130.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.