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ASINEX-ZINC00119904

 MMsINC code: MMs00078108
Type: Neutral
Formula: C17H25N3O4
SMILES:   O(C)c1cc(NC(=O)CCN2CCN(CC2)C(OCC)=O)ccc1
InChI:   InChI=1/C17H25N3O4/c1-3-24-17(22)20-11-9-19(10-12-20)8-7-16(21)18-14-5-4-6-15(13-14)23-2/h4-6,13H,3,7-12H2,1-2H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2498 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: 0.0246537  Sterimol/B1: 2.04596  Sterimol/B2: 2.65313  Sterimol/B3: 3.97195
  Sterimol/B4: 7.31071  Sterimol/L: 20.7893 
 
 Surface and Volume Properties
  Accessible surface: 637.056  Positive charged surface: 499.343  Negative charged surface: 137.713  Volume: 327.875
  Hydrophobic surface: 525.025  Hydrophilic surface: 112.031
 
 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


MMs00078109
ASINEX-ZINC00119904