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ACROSORGANICS-ZINC04343438

 MMsINC code: MMs00018245
Type: Neutral
Formula: C9H20N+
SMILES:   [NH3+]C1CC(CC(C1)C)(C)C
InChI:   InChI=1/C9H19N/c1-7-4-8(10)6-9(2,3)5-7/h7-8H,4-6,10H2,1-3H3/p+1/t7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.266 g/mol  logS: -2.27431  SlogP: 1.4431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318074  Sterimol/B1: 2.44016  Sterimol/B2: 3.34878  Sterimol/B3: 3.74125
  Sterimol/B4: 7.07836  Sterimol/L: 9.09935 
 
 Surface and Volume Properties
  Accessible surface: 355.247  Positive charged surface: 295.593  Negative charged surface: 59.6532  Volume: 174.125
  Hydrophobic surface: 238.852  Hydrophilic surface: 116.395
 
 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


MMs00018246
ACROSORGANICS-ZINC04343438