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COMGENEX-ZINC06690493

 MMsINC code: MMs01185903
Type: Ionized
Formula: C17H22N3O3-
SMILES:   O=C([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)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -3.29892  SlogP: 2.0049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242426  Sterimol/B1: 3.09177  Sterimol/B2: 5.25343  Sterimol/B3: 5.88487
  Sterimol/B4: 5.93664  Sterimol/L: 14.4639 
 
 Surface and Volume Properties
  Accessible surface: 564.435  Positive charged surface: 324.129  Negative charged surface: 240.306  Volume: 312.875
  Hydrophobic surface: 355.447  Hydrophilic surface: 208.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01185902
COMGENEX-ZINC06690493