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IBS-ZINC04170453

 MMsINC code: MMs01882052
Type: Tautomer
Formula: C20H22N4
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(CCC)=C2N1CCCC1
InChI:   InChI=1/C20H22N4/c1-3-8-15-14(2)16(13-21)19-22-17-9-4-5-10-18(17)24(19)20(15)23-11-6-7-12-23/h4-5,9-10H,3,6-8,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.424 g/mol  logS: -5.00098  SlogP: 4.41148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946728  Sterimol/B1: 2.45662  Sterimol/B2: 4.34406  Sterimol/B3: 4.39162
  Sterimol/B4: 8.72461  Sterimol/L: 14.3048 
 
 Surface and Volume Properties
  Accessible surface: 544.285  Positive charged surface: 340.812  Negative charged surface: 203.473  Volume: 325.125
  Hydrophobic surface: 416.518  Hydrophilic surface: 127.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01882051
IBS-ZINC04170453