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ACDBLOCKS-ZINC02036490

 MMsINC code: MMs00000421
Type: Tautomer
Formula: C10H24N2+2
SMILES:   [NH2+]1CCCCC1C[NH+](CC)CC
InChI:   InChI=1/C10H22N2/c1-3-12(4-2)9-10-7-5-6-8-11-10/h10-11H,3-9H2,1-2H3/p+2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -0.61516  SlogP: -0.973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169959  Sterimol/B1: 2.10887  Sterimol/B2: 2.77152  Sterimol/B3: 4.19961
  Sterimol/B4: 5.60963  Sterimol/L: 12.4666 
 
 Surface and Volume Properties
  Accessible surface: 411.387  Positive charged surface: 352.52  Negative charged surface: 58.8668  Volume: 210.5
  Hydrophobic surface: 321.208  Hydrophilic surface: 90.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00000420
ACDBLOCKS-ZINC02036490