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ACROSORGANICS-ZINC02564024

 MMsINC code: MMs00014388
Type: Neutral
Formula: C7H16N+
SMILES:   [NH2+]1CC(CC(C1)C)C
InChI:   InChI=1/C7H15N/c1-6-3-7(2)5-8-4-6/h6-8H,3-5H2,1-2H3/p+1/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.95346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.212 g/mol  logS: -0.49078  SlogP: 0.2257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275996  Sterimol/B1: 3.0188  Sterimol/B2: 3.18019  Sterimol/B3: 3.26845
  Sterimol/B4: 4.49156  Sterimol/L: 9.16942 
 
 Surface and Volume Properties
  Accessible surface: 311.525  Positive charged surface: 270.15  Negative charged surface: 41.3749  Volume: 139.75
  Hydrophobic surface: 227.046  Hydrophilic surface: 84.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00014389
ACROSORGANICS-ZINC02564024