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ASINEX-ZINC00279367

 MMsINC code: MMs00106806
Type: Neutral
Formula: C8H18N2
SMILES:   NCCN1CCCCC1C
InChI:   InChI=1/C8H18N2/c1-8-4-2-3-6-10(8)7-5-9/h8H,2-7,9H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.26115  SlogP: 0.8195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128274  Sterimol/B1: 2.18581  Sterimol/B2: 2.88282  Sterimol/B3: 3.028
  Sterimol/B4: 6.64351  Sterimol/L: 10.9452 
 
 Surface and Volume Properties
  Accessible surface: 357.617  Positive charged surface: 302.451  Negative charged surface: 55.1656  Volume: 165.875
  Hydrophobic surface: 270.566  Hydrophilic surface: 87.051
 
 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


MMs00106808
ASINEX-ZINC00279367


MMs00106807
ASINEX-ZINC00279367