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MAYBRIDGE-ZINC05177696

 MMsINC code: MMs02175443
Type: Neutral
Formula: C13H20N2O
SMILES:   OCc1cc(ccc1)CN1CCN(CC1)C
InChI:   InChI=1/C13H20N2O/c1-14-5-7-15(8-6-14)10-12-3-2-4-13(9-12)11-16/h2-4,9,16H,5-8,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.316 g/mol  logS: -1.07408  SlogP: 1.4591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125918  Sterimol/B1: 2.38911  Sterimol/B2: 3.76031  Sterimol/B3: 4.5211
  Sterimol/B4: 5.11489  Sterimol/L: 14.3785 
 
 Surface and Volume Properties
  Accessible surface: 464.896  Positive charged surface: 381.438  Negative charged surface: 83.458  Volume: 234.75
  Hydrophobic surface: 394.056  Hydrophilic surface: 70.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02175444
MAYBRIDGE-ZINC05177696