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PUBCHEM-ZINC05819465

 MMsINC code: MMs03398562
Type: Ionized
Formula: C10H24N2+2
SMILES:   [NH3+]CC1(CCC(CC1)C[NH3+])CC
InChI:   InChI=1/C10H22N2/c1-2-10(8-12)5-3-9(7-11)4-6-10/h9H,2-8,11-12H2,1H3/p+2/t9-,10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.75005  SlogP: 0.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168841  Sterimol/B1: 2.19941  Sterimol/B2: 2.53031  Sterimol/B3: 4.44299
  Sterimol/B4: 5.48139  Sterimol/L: 11.8026 
 
 Surface and Volume Properties
  Accessible surface: 401.552  Positive charged surface: 362.042  Negative charged surface: 39.51  Volume: 206.875
  Hydrophobic surface: 244.352  Hydrophilic surface: 157.2
 
 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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Parent related molecule:


MMs03398561
PUBCHEM-ZINC05819465