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CHEMBLOCK-ZINC04577241

 MMsINC code: MMs00558601
Type: Tautomer
Formula: C10H22N2+2
SMILES:   [NH+]12C(CCCC1)C(CCC2)C[NH3+]
InChI:   InChI=1/C10H20N2/c11-8-9-4-3-7-12-6-2-1-5-10(9)12/h9-10H,1-8,11H2/p+2/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.51387  SlogP: -0.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179883  Sterimol/B1: 2.4339  Sterimol/B2: 2.95535  Sterimol/B3: 3.48608
  Sterimol/B4: 5.88183  Sterimol/L: 10.7875 
 
 Surface and Volume Properties
  Accessible surface: 379.754  Positive charged surface: 345.853  Negative charged surface: 33.9009  Volume: 196.5
  Hydrophobic surface: 291.901  Hydrophilic surface: 87.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00558600
CHEMBLOCK-ZINC04577241