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PUBCHEM-ZINC04202975

 MMsINC code: MMs03099259
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)=25.0235 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: 0.155085  Sterimol/B1: 2.65098  Sterimol/B2: 2.78302  Sterimol/B3: 3.06519
  Sterimol/B4: 5.88505  Sterimol/L: 10.1613 
 
 Surface and Volume Properties
  Accessible surface: 360.53  Positive charged surface: 332.503  Negative charged surface: 28.0268  Volume: 176.75
  Hydrophobic surface: 260.392  Hydrophilic surface: 100.138
 
 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:


MMs03099258
PUBCHEM-ZINC04202975