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ASINEX-ZINC02486712

 MMsINC code: MMs00273070
Type: Neutral
Formula: C10H18N2O
SMILES:   O=C1N(CCC1)CC1CCCNC1
InChI:   InChI=1/C10H18N2O/c13-10-4-2-6-12(10)8-9-3-1-5-11-7-9/h9,11H,1-8H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.267 g/mol  logS: -0.2853  SlogP: 0.6084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12297  Sterimol/B1: 2.81739  Sterimol/B2: 3.38271  Sterimol/B3: 3.85378
  Sterimol/B4: 4.40046  Sterimol/L: 11.6671 
 
 Surface and Volume Properties
  Accessible surface: 394.412  Positive charged surface: 321.285  Negative charged surface: 73.1262  Volume: 192
  Hydrophobic surface: 321.721  Hydrophilic surface: 72.691
 
 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


MMs00273071
ASINEX-ZINC02486712