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IBS-ZINC05078282

 MMsINC code: MMs01921467
Type: Neutral
Formula: C19H21N3O2
SMILES:   OC(=O)c1ccc(-n2nc(c3c2nc(cc3C)C)C(C)(C)C)cc1
InChI:   InChI=1/C19H21N3O2/c1-11-10-12(2)20-17-15(11)16(19(3,4)5)21-22(17)14-8-6-13(7-9-14)18(23)24/h6-10H,1-5H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -5.0398  SlogP: 4.03304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564332  Sterimol/B1: 3.38531  Sterimol/B2: 3.7623  Sterimol/B3: 5.40094
  Sterimol/B4: 6.55656  Sterimol/L: 15.396 
 
 Surface and Volume Properties
  Accessible surface: 572.607  Positive charged surface: 345.932  Negative charged surface: 223.128  Volume: 318.375
  Hydrophobic surface: 420.387  Hydrophilic surface: 152.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01921468
IBS-ZINC05078282