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ASINEX-ZINC00279385

 MMsINC code: MMs00106812
Type: Neutral
Formula: C8H18N2
SMILES:   NCCN1CC(CCC1)C
InChI:   InChI=1/C8H18N2/c1-8-3-2-5-10(7-8)6-4-9/h8H,2-7,9H2,1H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: -0.13571  SlogP: 0.677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896248  Sterimol/B1: 2.48714  Sterimol/B2: 2.93379  Sterimol/B3: 3.04149
  Sterimol/B4: 5.6579  Sterimol/L: 11.7976 
 
 Surface and Volume Properties
  Accessible surface: 361.508  Positive charged surface: 310.416  Negative charged surface: 51.0915  Volume: 165.5
  Hydrophobic surface: 271.775  Hydrophilic surface: 89.733
 
 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


MMs00106814
ASINEX-ZINC00279385


MMs00106813
ASINEX-ZINC00279385