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ASINEX-ZINC00245523

 MMsINC code: MMs00098422
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(N1CCNCC1)CCC1CCCC1
InChI:   InChI=1/C12H22N2O/c15-12(14-9-7-13-8-10-14)6-5-11-3-1-2-4-11/h11,13H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -2.25609  SlogP: 1.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628921  Sterimol/B1: 2.83007  Sterimol/B2: 2.85593  Sterimol/B3: 3.83591
  Sterimol/B4: 5.14008  Sterimol/L: 14.0994 
 
 Surface and Volume Properties
  Accessible surface: 451.975  Positive charged surface: 386.774  Negative charged surface: 65.2014  Volume: 229
  Hydrophobic surface: 393.565  Hydrophilic surface: 58.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00098423
ASINEX-ZINC00245523