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PUBCHEM-ZINC05940958

 MMsINC code: MMs03454165
Type: Neutral
Formula: C12H18N2O
SMILES:   OC(CN1CCCCC1)c1ccncc1
InChI:   InChI=1/C12H18N2O/c15-12(11-4-6-13-7-5-11)10-14-8-2-1-3-9-14/h4-7,12,15H,1-3,8-10H2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -0.5498  SlogP: 1.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778727  Sterimol/B1: 2.43156  Sterimol/B2: 3.10908  Sterimol/B3: 3.83325
  Sterimol/B4: 4.91235  Sterimol/L: 13.5285 
 
 Surface and Volume Properties
  Accessible surface: 433.808  Positive charged surface: 345.757  Negative charged surface: 88.0509  Volume: 217.25
  Hydrophobic surface: 379.526  Hydrophilic surface: 54.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03454166
PUBCHEM-ZINC05940958