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ANALYTICONDISCOVERY-ZINC05414242

 MMsINC code: MMs00036923
Type: Neutral
Formula: C17H27N3O3
SMILES:   O1CCN(CC1)C(=O)N1CC(CC)C(CC1)CC(=O)NCC#C
InChI:   InChI=1/C17H27N3O3/c1-3-6-18-16(21)12-15-5-7-20(13-14(15)4-2)17(22)19-8-10-23-11-9-19/h1,14-15H,4-13H2,2H3,(H,18,21)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=96.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -2.00267  SlogP: 0.926208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705436  Sterimol/B1: 2.16654  Sterimol/B2: 3.2124  Sterimol/B3: 4.51142
  Sterimol/B4: 8.70975  Sterimol/L: 18.4437 
 
 Surface and Volume Properties
  Accessible surface: 587.35  Positive charged surface: 431.443  Negative charged surface: 155.907  Volume: 322.25
  Hydrophobic surface: 463.582  Hydrophilic surface: 123.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.