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MDPI-ZINC03847707

 MMsINC code: MMs02181217
Type: Neutral
Formula: C10H24N2+2
SMILES:   [NH3+]C1CCCCC([NH3+])CCCC1
InChI:   InChI=1/C10H22N2/c11-9-5-1-2-6-10(12)8-4-3-7-9/h9-10H,1-8,11-12H2/p+2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.68748  SlogP: 0.3418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167917  Sterimol/B1: 2.32521  Sterimol/B2: 2.81314  Sterimol/B3: 3.38049
  Sterimol/B4: 6.59763  Sterimol/L: 11.2451 
 
 Surface and Volume Properties
  Accessible surface: 391.048  Positive charged surface: 353.538  Negative charged surface: 37.5104  Volume: 204.125
  Hydrophobic surface: 261.785  Hydrophilic surface: 129.263
 
 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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Ions/Tautomers related molecules


MMs02181218
MDPI-ZINC03847707