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ASINEX-ZINC03904538

 MMsINC code: MMs00294233
Type: Neutral
Formula: C16H24N2O2
SMILES:   OC(CNCCCO)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C16H24N2O2/c1-12-13(2)18(16-7-4-3-6-15(12)16)11-14(20)10-17-8-5-9-19/h3-4,6-7,14,17,19-20H,5,8-11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -1.60628  SlogP: 1.85744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480768  Sterimol/B1: 2.27339  Sterimol/B2: 3.07446  Sterimol/B3: 4.19497
  Sterimol/B4: 7.55605  Sterimol/L: 17.0271 
 
 Surface and Volume Properties
  Accessible surface: 562.674  Positive charged surface: 392.986  Negative charged surface: 163.882  Volume: 291.625
  Hydrophobic surface: 462.56  Hydrophilic surface: 100.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00294234
ASINEX-ZINC03904538