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ASINEX-ZINC00293229

 MMsINC code: MMs00111333
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(C)c1cc(cc(OC)c1)CNCc1cccnc1
InChI:   InChI=1/C15H18N2O2/c1-18-14-6-13(7-15(8-14)19-2)11-17-10-12-4-3-5-16-9-12/h3-9,17H,10-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -1.7359  SlogP: 2.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956428  Sterimol/B1: 2.4681  Sterimol/B2: 3.09694  Sterimol/B3: 4.81674
  Sterimol/B4: 7.106  Sterimol/L: 14.8697 
 
 Surface and Volume Properties
  Accessible surface: 528.592  Positive charged surface: 413.412  Negative charged surface: 115.18  Volume: 263.875
  Hydrophobic surface: 467.026  Hydrophilic surface: 61.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00111334
ASINEX-ZINC00293229