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PUBCHEM-ZINC01851885

 MMsINC code: MMs02826106
Type: Neutral
Formula: C13H22N2O
SMILES:   OC(CN(CCCC)C)c1cc(N)ccc1
InChI:   InChI=1/C13H22N2O/c1-3-4-8-15(2)10-13(16)11-6-5-7-12(14)9-11/h5-7,9,13,16H,3-4,8,10,14H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.332 g/mol  logS: -1.81887  SlogP: 2.1296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591952  Sterimol/B1: 2.97359  Sterimol/B2: 4.04887  Sterimol/B3: 4.07401
  Sterimol/B4: 4.08144  Sterimol/L: 15.9825 
 
 Surface and Volume Properties
  Accessible surface: 492.129  Positive charged surface: 366.653  Negative charged surface: 125.476  Volume: 245.625
  Hydrophobic surface: 368.257  Hydrophilic surface: 123.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02826107
PUBCHEM-ZINC01851885