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CHEMBLOCK-ZINC04624578

 MMsINC code: MMs00564497
Type: Tautomer
Formula: C19H20N4O2
SMILES:   OC=1N(C2Nc3c(N(C2C=1C(=O)C)CC)cccc3)c1ncccc1
InChI:   InChI=1/C19H20N4O2/c1-3-22-14-9-5-4-8-13(14)21-18-17(22)16(12(2)24)19(25)23(18)15-10-6-7-11-20-15/h4-11,17-18,21,25H,3H2,1-2H3/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -2.9734  SlogP: 2.9069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119593  Sterimol/B1: 2.9082  Sterimol/B2: 4.78865  Sterimol/B3: 5.43524
  Sterimol/B4: 7.14708  Sterimol/L: 13.832 
 
 Surface and Volume Properties
  Accessible surface: 552.237  Positive charged surface: 341.884  Negative charged surface: 210.353  Volume: 319.5
  Hydrophobic surface: 434.867  Hydrophilic surface: 117.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00564494
CHEMBLOCK-ZINC04624578