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APOLLO-ZINC02539614

 MMsINC code: MMs00053046
Type: Neutral
Formula: C10H20N+
SMILES:   [NH3+]C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C10H19N/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6,11H2,1-3H3/p+1/t7-,8+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.277 g/mol  logS: -2.06059  SlogP: 1.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.59336  Sterimol/B1: 2.22878  Sterimol/B2: 3.53639  Sterimol/B3: 4.58499
  Sterimol/B4: 5.50729  Sterimol/L: 9.24376 
 
 Surface and Volume Properties
  Accessible surface: 344.536  Positive charged surface: 277.227  Negative charged surface: 67.3095  Volume: 180.875
  Hydrophobic surface: 245.844  Hydrophilic surface: 98.692
 
 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


MMs00053047
APOLLO-ZINC02539614