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PUBCHEM-ZINC04202976

 MMsINC code: MMs03099261
Type: Ionized
Formula: C9H20N2+2
SMILES:   [NH2+]1C2C(CCC1)C([NH3+])CCC2
InChI:   InChI=1/C9H18N2/c10-8-4-1-5-9-7(8)3-2-6-11-9/h7-9,11H,1-6,10H2/p+2/t7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.273 g/mol  logS: -0.38292  SlogP: -0.8772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206243  Sterimol/B1: 2.83053  Sterimol/B2: 2.92957  Sterimol/B3: 3.39753
  Sterimol/B4: 5.10298  Sterimol/L: 10.0453 
 
 Surface and Volume Properties
  Accessible surface: 357.024  Positive charged surface: 327.185  Negative charged surface: 29.839  Volume: 177.125
  Hydrophobic surface: 264.14  Hydrophilic surface: 92.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03099260
PUBCHEM-ZINC04202976