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MDPI-ZINC03847518

 MMsINC code: MMs02181031
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(C(OC)CNC(C)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C14H20N2O2/c1-10(15-9-14(17-2)18-3)12-8-16-13-7-5-4-6-11(12)13/h4-8,10,14-16H,9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -1.9085  SlogP: 2.5329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797681  Sterimol/B1: 2.22798  Sterimol/B2: 2.50015  Sterimol/B3: 4.43864
  Sterimol/B4: 6.16837  Sterimol/L: 15.1906 
 
 Surface and Volume Properties
  Accessible surface: 500.399  Positive charged surface: 368.966  Negative charged surface: 127.124  Volume: 257.25
  Hydrophobic surface: 418.783  Hydrophilic surface: 81.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02181032
MDPI-ZINC03847518