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NCID-ZINC04536488

 MMsINC code: MMs02390346
Type: Neutral
Formula: C10H22N+
SMILES:   [NH3+]C1CC(CCC1C)C(C)C
InChI:   InChI=1/C10H21N/c1-7(2)9-5-4-8(3)10(11)6-9/h7-10H,4-6,11H2,1-3H3/p+1/t8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.293 g/mol  logS: -2.47608  SlogP: 1.6891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158936  Sterimol/B1: 2.19959  Sterimol/B2: 3.34263  Sterimol/B3: 4.44074
  Sterimol/B4: 4.89643  Sterimol/L: 10.5964 
 
 Surface and Volume Properties
  Accessible surface: 380.098  Positive charged surface: 317.565  Negative charged surface: 62.5336  Volume: 190.125
  Hydrophobic surface: 268.886  Hydrophilic surface: 111.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02390347
NCID-ZINC04536488