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PUBCHEM-ZINC01851778

 MMsINC code: MMs02826020
Type: Neutral
Formula: C14H24N2O
SMILES:   OC(CN(CCCCC)C)c1cc(N)ccc1
InChI:   InChI=1/C14H24N2O/c1-3-4-5-9-16(2)11-14(17)12-7-6-8-13(15)10-12/h6-8,10,14,17H,3-5,9,11,15H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.359 g/mol  logS: -2.33409  SlogP: 2.5197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511167  Sterimol/B1: 2.41545  Sterimol/B2: 3.98299  Sterimol/B3: 4.19387
  Sterimol/B4: 4.72095  Sterimol/L: 17.3155 
 
 Surface and Volume Properties
  Accessible surface: 519.177  Positive charged surface: 390.954  Negative charged surface: 128.223  Volume: 262
  Hydrophobic surface: 395.475  Hydrophilic surface: 123.702
 
 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


MMs02826021
PUBCHEM-ZINC01851778