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PUBCHEM-ZINC06535292

 MMsINC code: MMs03786433
Type: Neutral
Formula: C12H18N2O2
SMILES:   O(CCCCCO)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C12H18N2O2/c13-12(14)10-4-6-11(7-5-10)16-9-3-1-2-8-15/h4-7,15H,1-3,8-9H2,(H3,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -2.29091  SlogP: 1.51207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125687  Sterimol/B1: 2.37491  Sterimol/B2: 2.37682  Sterimol/B3: 2.94186
  Sterimol/B4: 5.10851  Sterimol/L: 17.4487 
 
 Surface and Volume Properties
  Accessible surface: 479.192  Positive charged surface: 333.771  Negative charged surface: 145.421  Volume: 230.625
  Hydrophobic surface: 307.873  Hydrophilic surface: 171.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03786434
PUBCHEM-ZINC06535292