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ACDBLOCKS-ZINC02036490

 MMsINC code: MMs00000420
Type: Neutral
Formula: C10H22N2
SMILES:   N1CCCCC1CN(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/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.66394  SlogP: 1.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146537  Sterimol/B1: 2.08736  Sterimol/B2: 2.56757  Sterimol/B3: 4.08277
  Sterimol/B4: 5.70602  Sterimol/L: 11.9597 
 
 Surface and Volume Properties
  Accessible surface: 403.152  Positive charged surface: 331.918  Negative charged surface: 71.2345  Volume: 201.125
  Hydrophobic surface: 344.805  Hydrophilic surface: 58.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00000421
ACDBLOCKS-ZINC02036490