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IBS-ZINC00529546

 MMsINC code: MMs01747262
Type: Neutral
Formula: C16H20N4O3
SMILES:   O(C)c1cc2[nH]c3c(ncnc3N(CC(OC)OC)C)c2cc1
InChI:   InChI=1/C16H20N4O3/c1-20(8-13(22-3)23-4)16-15-14(17-9-18-16)11-6-5-10(21-2)7-12(11)19-15/h5-7,9,13,19H,8H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -2.84818  SlogP: 2.1748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523161  Sterimol/B1: 2.37753  Sterimol/B2: 3.49808  Sterimol/B3: 5.92111
  Sterimol/B4: 6.39827  Sterimol/L: 17.212 
 
 Surface and Volume Properties
  Accessible surface: 564.99  Positive charged surface: 464.248  Negative charged surface: 95.3074  Volume: 303.375
  Hydrophobic surface: 465.016  Hydrophilic surface: 99.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.