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ACROSORGANICS-ZINC02513722

 MMsINC code: MMs00013844
Type: Neutral
Formula: C9H17N2+
SMILES:   [n+]1(ccn(c1)C(C)C)C(C)C
InChI:   InChI=1/C9H17N2/c1-8(2)10-5-6-11(7-10)9(3)4/h5-9H,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.249 g/mol  logS: -1.06157  SlogP: 2.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131178  Sterimol/B1: 2.37599  Sterimol/B2: 3.39485  Sterimol/B3: 3.58312
  Sterimol/B4: 4.87328  Sterimol/L: 11.3937 
 
 Surface and Volume Properties
  Accessible surface: 384.876  Positive charged surface: 306.942  Negative charged surface: 77.9342  Volume: 179
  Hydrophobic surface: 268.993  Hydrophilic surface: 115.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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: no related molecules available.