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NCID-ZINC04726530

 MMsINC code: MMs02398495
Type: Ionized
Formula: C14H28NO+
SMILES:   OC1C2(CCC(C2(C)C)C1[NH2+]CCCC)C
InChI:   InChI=1/C14H27NO/c1-5-6-9-15-11-10-7-8-14(4,12(11)16)13(10,2)3/h10-12,15-16H,5-9H2,1-4H3/p+1/t10-,11-,12-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=66.0434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.384 g/mol  logS: -2.46261  SlogP: 1.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152673  Sterimol/B1: 3.62933  Sterimol/B2: 4.04747  Sterimol/B3: 4.17917
  Sterimol/B4: 4.89636  Sterimol/L: 14.1075 
 
 Surface and Volume Properties
  Accessible surface: 472.462  Positive charged surface: 381.686  Negative charged surface: 90.776  Volume: 258.875
  Hydrophobic surface: 378.188  Hydrophilic surface: 94.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02398494
NCID-ZINC04726530