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NCID-ZINC04974534

 MMsINC code: MMs02422557
Type: Neutral
Formula: C9H18N+
SMILES:   [NH3+]C(C1CC1C)C1CC1C
InChI:   InChI=1/C9H17N/c1-5-3-7(5)9(10)8-4-6(8)2/h5-9H,3-4,10H2,1-2H3/p+1/t5-,6+,7+,8-,9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -1.54537  SlogP: 0.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220139  Sterimol/B1: 2.11094  Sterimol/B2: 2.85369  Sterimol/B3: 3.41191
  Sterimol/B4: 6.08488  Sterimol/L: 9.76395 
 
 Surface and Volume Properties
  Accessible surface: 356.772  Positive charged surface: 285.136  Negative charged surface: 71.6365  Volume: 172
  Hydrophobic surface: 269.785  Hydrophilic surface: 86.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02422558
NCID-ZINC04974534