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CHEMDIV-ZINC01472968

 MMsINC code: MMs00866634
Type: Tautomer
Formula: C22H17N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C=C2n1c2c(nc1)cccc2)CCC
InChI:   InChI=1/C22H17N5/c1-2-7-15-12-21(26-14-24-17-8-3-5-10-19(17)26)27-20-11-6-4-9-18(20)25-22(27)16(15)13-23/h3-6,8-12,14H,2,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.413 g/mol  logS: -6.64181  SlogP: 4.64087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115291  Sterimol/B1: 3.691  Sterimol/B2: 4.80158  Sterimol/B3: 5.15765
  Sterimol/B4: 7.75635  Sterimol/L: 14.0243 
 
 Surface and Volume Properties
  Accessible surface: 596.151  Positive charged surface: 341.12  Negative charged surface: 255.032  Volume: 343.75
  Hydrophobic surface: 464.407  Hydrophilic surface: 131.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Parent related molecule:


MMs00866633
CHEMDIV-ZINC01472968