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ANALYTICONDISCOVERY-ZINC05415502

 MMsINC code: MMs00037287
Type: Neutral
Formula: C16H29N3O2
SMILES:   O=C(NC1CC1)CC1CCN(CC1CC)C(=O)NC(C)C
InChI:   InChI=1/C16H29N3O2/c1-4-12-10-19(16(21)17-11(2)3)8-7-13(12)9-15(20)18-14-5-6-14/h11-14H,4-10H2,1-3H3,(H,17,21)(H,18,20)/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=28.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.427 g/mol  logS: -2.10533  SlogP: 2.1212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785436  Sterimol/B1: 2.36956  Sterimol/B2: 2.5511  Sterimol/B3: 5.10058
  Sterimol/B4: 7.84663  Sterimol/L: 17.5168 
 
 Surface and Volume Properties
  Accessible surface: 585.007  Positive charged surface: 436.875  Negative charged surface: 148.133  Volume: 312.625
  Hydrophobic surface: 417.506  Hydrophilic surface: 167.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.