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ASINEX-ZINC04999771

 MMsINC code: MMs00428810
Type: Neutral
Formula: C18H21N5O2
SMILES:   O(Cc1ccc(cc1)C)c1c(cccc1OCC)CNc1[nH]nnn1
InChI:   InChI=1/C18H21N5O2/c1-3-24-16-6-4-5-15(11-19-18-20-22-23-21-18)17(16)25-12-14-9-7-13(2)8-10-14/h4-10H,3,11-12H2,1-2H3,(H2,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.399 g/mol  logS: -4.17135  SlogP: 3.63072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052085  Sterimol/B1: 2.04673  Sterimol/B2: 3.03565  Sterimol/B3: 3.38233
  Sterimol/B4: 10.7054  Sterimol/L: 14.0144 
 
 Surface and Volume Properties
  Accessible surface: 594.027  Positive charged surface: 339.956  Negative charged surface: 221.599  Volume: 332
  Hydrophobic surface: 454.665  Hydrophilic surface: 139.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00428811
ASINEX-ZINC04999771