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CHEMDIV-ZINC05005625

 MMsINC code: MMs00978001
Type: Neutral
Formula: C17H28N2O2
SMILES:   O=C(C)c1c(C)c([nH]c1C)C(=O)NCC(CCCC)CC
InChI:   InChI=1/C17H28N2O2/c1-6-8-9-14(7-2)10-18-17(21)16-11(3)15(13(5)20)12(4)19-16/h14,19H,6-10H2,1-5H3,(H,18,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -3.70491  SlogP: 3.78034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559268  Sterimol/B1: 2.35523  Sterimol/B2: 2.66112  Sterimol/B3: 4.6666
  Sterimol/B4: 7.90989  Sterimol/L: 17.8375 
 
 Surface and Volume Properties
  Accessible surface: 611.948  Positive charged surface: 417.798  Negative charged surface: 194.15  Volume: 316.5
  Hydrophobic surface: 474.078  Hydrophilic surface: 137.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.