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PUBCHEM-ZINC06488594

 MMsINC code: MMs03763326
Type: Neutral
Formula: C9H18N2-2
SMILES:   [NH-]C1C(CC(CC1[NH-])C)(C)C
InChI:   InChI=1/C9H18N2/c1-6-4-7(10)8(11)9(2,3)5-6/h6-8,10-11H,4-5H2,1-3H3/q-2/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.257 g/mol  logS: -0.89672  SlogP: 1.7455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.381585  Sterimol/B1: 2.54114  Sterimol/B2: 3.55221  Sterimol/B3: 3.77914
  Sterimol/B4: 6.60135  Sterimol/L: 9.66247 
 
 Surface and Volume Properties
  Accessible surface: 351.507  Positive charged surface: 251.865  Negative charged surface: 99.6423  Volume: 176.375
  Hydrophobic surface: 214.582  Hydrophilic surface: 136.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  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: no related molecules available.