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IFLAB-ZINC01462964

 MMsINC code: MMs01984596
Type: Neutral
Formula: C10H18N+
SMILES:   [NH2+]=C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C10H17N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7,11H,4-6H2,1-3H3/p+1/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=60.3232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.261 g/mol  logS: -2.26164  SlogP: 1.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.70647  Sterimol/B1: 2.19564  Sterimol/B2: 3.26848  Sterimol/B3: 4.96283
  Sterimol/B4: 5.70367  Sterimol/L: 9.201 
 
 Surface and Volume Properties
  Accessible surface: 347.207  Positive charged surface: 270.573  Negative charged surface: 76.6343  Volume: 174.875
  Hydrophobic surface: 250.74  Hydrophilic surface: 96.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01984597
IFLAB-ZINC01462964


MMs01984598
IFLAB-ZINC01462964