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MAYBRIDGE-ZINC04300890

 MMsINC code: MMs02164127
Type: Neutral
Formula: C10H22N+
SMILES:   [NH3+]C1CC(CCC1C(C)C)C
InChI:   InChI=1/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/p+1/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7363 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: 0.157203  Sterimol/B1: 2.87163  Sterimol/B2: 3.47516  Sterimol/B3: 3.50696
  Sterimol/B4: 4.18108  Sterimol/L: 11.2462 
 
 Surface and Volume Properties
  Accessible surface: 377.433  Positive charged surface: 312.369  Negative charged surface: 65.0641  Volume: 191
  Hydrophobic surface: 277.449  Hydrophilic surface: 99.984
 
 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


MMs02164128
MAYBRIDGE-ZINC04300890