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NCID-ZINC05757986

 MMsINC code: MMs02494283
Type: Neutral
Formula: C17H30N2O2
SMILES:   O=C1C2(CCC(C2(C)C)C1C(=O)NCCN(CC)CC)C
InChI:   InChI=1/C17H30N2O2/c1-6-19(7-2)11-10-18-15(21)13-12-8-9-17(5,14(13)20)16(12,3)4/h12-13H,6-11H2,1-5H3,(H,18,21)/t12-,13-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=86.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.439 g/mol  logS: -2.68471  SlogP: 2.0858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891715  Sterimol/B1: 2.25197  Sterimol/B2: 3.64434  Sterimol/B3: 4.34844
  Sterimol/B4: 6.48245  Sterimol/L: 15.2566 
 
 Surface and Volume Properties
  Accessible surface: 567.961  Positive charged surface: 419.696  Negative charged surface: 148.265  Volume: 314.375
  Hydrophobic surface: 422.727  Hydrophilic surface: 145.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02494284
NCID-ZINC05757986