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ASINEX-ZINC00245290

 MMsINC code: MMs00098350
Type: Neutral
Formula: C13H20N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCNCC1
InChI:   InChI=1/C13H20N2O2/c1-16-12-4-3-11(13(9-12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -1.27287  SlogP: 1.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119888  Sterimol/B1: 2.83175  Sterimol/B2: 3.14258  Sterimol/B3: 4.49971
  Sterimol/B4: 6.28193  Sterimol/L: 14.1742 
 
 Surface and Volume Properties
  Accessible surface: 471.948  Positive charged surface: 406.397  Negative charged surface: 65.5509  Volume: 241
  Hydrophobic surface: 420.935  Hydrophilic surface: 51.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00098351
ASINEX-ZINC00245290