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ASINEX-ZINC04299022

 MMsINC code: MMs00323455
Type: Neutral
Formula: C10H22N2
SMILES:   NCCCN1C(CCCC1C)C
InChI:   InChI=1/C10H22N2/c1-9-5-3-6-10(2)12(9)8-4-7-11/h9-10H,3-8,11H2,1-2H3/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.3 g/mol  logS: -0.79013  SlogP: 1.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187335  Sterimol/B1: 2.41976  Sterimol/B2: 2.50477  Sterimol/B3: 4.29767
  Sterimol/B4: 7.22365  Sterimol/L: 11.7119 
 
 Surface and Volume Properties
  Accessible surface: 395.222  Positive charged surface: 321.643  Negative charged surface: 73.5784  Volume: 200
  Hydrophobic surface: 291.846  Hydrophilic surface: 103.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00323456
ASINEX-ZINC04299022