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PUBCHEM-ZINC01293279

 MMsINC code: MMs02796156
Type: Neutral
Formula: C19H20N4O2
SMILES:   OC(=O)c1cc2ncnc(Nc3ccc(N(CC)CC)cc3)c2cc1
InChI:   InChI=1/C19H20N4O2/c1-3-23(4-2)15-8-6-14(7-9-15)22-18-16-10-5-13(19(24)25)11-17(16)20-12-21-18/h5-12H,3-4H2,1-2H3,(H,24,25)(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.61723  SlogP: 3.9178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189187  Sterimol/B1: 2.22368  Sterimol/B2: 2.48582  Sterimol/B3: 3.36603
  Sterimol/B4: 7.09765  Sterimol/L: 18.2369 
 
 Surface and Volume Properties
  Accessible surface: 597.452  Positive charged surface: 388.727  Negative charged surface: 202.722  Volume: 326.375
  Hydrophobic surface: 370.707  Hydrophilic surface: 226.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02796157
PUBCHEM-ZINC01293279