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ASINEX-ZINC00088039

 MMsINC code: MMs00072741
Type: Neutral
Formula: C17H25N3O4
SMILES:   O(C)c1ccc(NC(=O)CCN2CCN(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.404 g/mol  logS: -2.03661  SlogP: 1.7979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258195  Sterimol/B1: 2.06873  Sterimol/B2: 2.67658  Sterimol/B3: 3.98703
  Sterimol/B4: 7.20107  Sterimol/L: 21.6523 
 
 Surface and Volume Properties
  Accessible surface: 636.388  Positive charged surface: 498.855  Negative charged surface: 137.534  Volume: 326.75
  Hydrophobic surface: 524.627  Hydrophilic surface: 111.761
 
 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


MMs00072742
ASINEX-ZINC00088039