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ANALYTICONDISCOVERY-ZINC05415158

 MMsINC code: MMs00037178
Type: Neutral
Formula: C17H29N3O2
SMILES:   O=C(N1CC(CC)C(CC1)CC(=O)N(CC#N)C)C(C)(C)C
InChI:   InChI=1/C17H29N3O2/c1-6-13-12-20(16(22)17(2,3)4)9-7-14(13)11-15(21)19(5)10-8-18/h13-14H,6-7,9-12H2,1-5H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=101.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.438 g/mol  logS: -1.94136  SlogP: 2.27928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112825  Sterimol/B1: 2.27345  Sterimol/B2: 2.98337  Sterimol/B3: 4.81261
  Sterimol/B4: 8.6617  Sterimol/L: 15.0709 
 
 Surface and Volume Properties
  Accessible surface: 557.225  Positive charged surface: 401.416  Negative charged surface: 155.809  Volume: 321.875
  Hydrophobic surface: 365.509  Hydrophilic surface: 191.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.