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ASINEX-ZINC03904539

 MMsINC code: MMs00294235
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2876 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: 0.0480014  Sterimol/B1: 2.2994  Sterimol/B2: 2.85984  Sterimol/B3: 4.15169
  Sterimol/B4: 7.73436  Sterimol/L: 17.1625 
 
 Surface and Volume Properties
  Accessible surface: 558.809  Positive charged surface: 389.511  Negative charged surface: 163.492  Volume: 288.25
  Hydrophobic surface: 454.051  Hydrophilic surface: 104.758
 
 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


MMs00294236
ASINEX-ZINC03904539