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COMGENEX-ZINC06690493

 MMsINC code: MMs01185902
Type: Neutral
Formula: C17H23N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(C)C)C(NC(=O)C)C(C)C
InChI:   InChI=1/C17H23N3O3/c1-9(2)15(18-11(5)21)16-19-13-8-12(17(22)23)6-7-14(13)20(16)10(3)4/h6-10,15H,1-5H3,(H,18,21)(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.389 g/mol  logS: -3.03847  SlogP: 3.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182766  Sterimol/B1: 3.11285  Sterimol/B2: 5.19743  Sterimol/B3: 5.43565
  Sterimol/B4: 5.87521  Sterimol/L: 15.2965 
 
 Surface and Volume Properties
  Accessible surface: 559.064  Positive charged surface: 348.346  Negative charged surface: 210.718  Volume: 314.5
  Hydrophobic surface: 340.899  Hydrophilic surface: 218.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01185903
COMGENEX-ZINC06690493