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ACDBLOCKS-ZINC02582617

 MMsINC code: MMs00001035
Type: Tautomer
Formula: C11H24N2+2
SMILES:   [NH2+]1CCCCC1C1[NH+](CCCC1)C
InChI:   InChI=1/C11H22N2/c1-13-9-5-3-7-11(13)10-6-2-4-8-12-10/h10-12H,2-9H2,1H3/p+2/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.71489  SlogP: -0.8305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173176  Sterimol/B1: 2.17865  Sterimol/B2: 3.03487  Sterimol/B3: 4.22727
  Sterimol/B4: 6.50726  Sterimol/L: 12.1402 
 
 Surface and Volume Properties
  Accessible surface: 407.146  Positive charged surface: 370.463  Negative charged surface: 36.6829  Volume: 215.375
  Hydrophobic surface: 349.392  Hydrophilic surface: 57.754
 
 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:


MMs00001034
ACDBLOCKS-ZINC02582617