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PUBCHEM-ZINC06556742

 MMsINC code: MMs03794643
Type: Ionized
Formula: C19H20N5O-
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(Cc1ccc(cc1)C)c1nnn[n-]1
InChI:   InChI=1/C19H21N5O/c1-12-4-7-15(8-5-12)11-17(18-21-23-24-22-18)19(25)20-16-9-6-13(2)14(3)10-16/h4-10,17H,11H2,1-3H3,(H2,20,21,22,23,24,25)/p-1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.403 g/mol  logS: -4.34882  SlogP: 2.71903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530219  Sterimol/B1: 2.57836  Sterimol/B2: 4.27126  Sterimol/B3: 5.09405
  Sterimol/B4: 5.26489  Sterimol/L: 18.7144 
 
 Surface and Volume Properties
  Accessible surface: 613.804  Positive charged surface: 310.493  Negative charged surface: 303.311  Volume: 330.375
  Hydrophobic surface: 487.698  Hydrophilic surface: 126.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs03794642
PUBCHEM-ZINC06556742