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ASINEX-ZINC04131207

 MMsINC code: MMs00307939
Type: Neutral
Formula: C18H25N3O3
SMILES:   O1CCN(CC1)CCCNCC1=Cc2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C18H25N3O3/c1-23-16-4-3-14-11-15(18(22)20-17(14)12-16)13-19-5-2-6-21-7-9-24-10-8-21/h3-4,11-12,19H,2,5-10,13H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.416 g/mol  logS: -2.43324  SlogP: 1.3426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556825  Sterimol/B1: 2.66227  Sterimol/B2: 3.51393  Sterimol/B3: 4.5924
  Sterimol/B4: 5.80247  Sterimol/L: 20.9365 
 
 Surface and Volume Properties
  Accessible surface: 621.98  Positive charged surface: 498.4  Negative charged surface: 123.581  Volume: 328.875
  Hydrophobic surface: 513.61  Hydrophilic surface: 108.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00307940
ASINEX-ZINC04131207