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PUBCHEM-ZINC05211802

 MMsINC code: MMs03224423
Type: Ionized
Formula: C10H20N+
SMILES:   [NH3+]C1CC2C(CC1C)C2(C)C
InChI:   InChI=1/C10H19N/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9H,4-5,11H2,1-3H3/p+1/t6-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -2.37404  SlogP: 1.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216978  Sterimol/B1: 2.50081  Sterimol/B2: 3.36764  Sterimol/B3: 3.39819
  Sterimol/B4: 5.23523  Sterimol/L: 10.5662 
 
 Surface and Volume Properties
  Accessible surface: 364.746  Positive charged surface: 298.242  Negative charged surface: 66.5044  Volume: 183.5
  Hydrophobic surface: 288.648  Hydrophilic surface: 76.098
 
 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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Parent related molecule:


MMs03224422
PUBCHEM-ZINC05211802