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PUBCHEM-ZINC06175667

 MMsINC code: MMs03581800
Type: Ionized
Formula: C11H24N2+2
SMILES:   [NH2+]1CCC(C)C1C1CCC[NH+](C1)C
InChI:   InChI=1/C11H22N2/c1-9-5-6-12-11(9)10-4-3-7-13(2)8-10/h9-12H,3-8H2,1-2H3/p+2/t9-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.58945  SlogP: -1.1171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11438  Sterimol/B1: 2.27039  Sterimol/B2: 2.52104  Sterimol/B3: 3.88476
  Sterimol/B4: 6.40251  Sterimol/L: 11.4527 
 
 Surface and Volume Properties
  Accessible surface: 413.052  Positive charged surface: 378.452  Negative charged surface: 34.6001  Volume: 215.125
  Hydrophobic surface: 317.323  Hydrophilic surface: 95.729
 
 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:


MMs03581799
PUBCHEM-ZINC06175667