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CHEMBLOCK-ZINC04624565

 MMsINC code: MMs00564487
Type: Tautomer
Formula: C20H22N4O2
SMILES:   O=C/1N(C2Nc3c(N(C2\C\1=C(\O)/C)CCC)cccc3)c1ncccc1
InChI:   InChI=1/C20H22N4O2/c1-3-12-23-15-9-5-4-8-14(15)22-19-18(23)17(13(2)25)20(26)24(19)16-10-6-7-11-21-16/h4-11,18-19,22,25H,3,12H2,1-2H3/b17-13+/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -2.95655  SlogP: 3.297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988772  Sterimol/B1: 2.57408  Sterimol/B2: 5.31665  Sterimol/B3: 5.4055
  Sterimol/B4: 7.94353  Sterimol/L: 14.778 
 
 Surface and Volume Properties
  Accessible surface: 573.158  Positive charged surface: 376.056  Negative charged surface: 197.103  Volume: 334.125
  Hydrophobic surface: 472.812  Hydrophilic surface: 100.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00564485
CHEMBLOCK-ZINC04624565