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ENAMINE-ZINC05072614

 MMsINC code: MMs01583725
Type: Tautomer
Formula: C24H19N5
SMILES:   n12c(nc3c1cccc3)-c1c(NC2c2cn(nc2C)-c2ccccc2)cccc1
InChI:   InChI=1/C24H19N5/c1-16-19(15-28(27-16)17-9-3-2-4-10-17)24-25-20-12-6-5-11-18(20)23-26-21-13-7-8-14-22(21)29(23)24/h2-15,24-25H,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.451 g/mol  logS: -6.44548  SlogP: 5.26532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.459079  Sterimol/B1: 2.20557  Sterimol/B2: 5.18704  Sterimol/B3: 8.47184
  Sterimol/B4: 8.79834  Sterimol/L: 13.088 
 
 Surface and Volume Properties
  Accessible surface: 638.145  Positive charged surface: 346.999  Negative charged surface: 291.146  Volume: 370.625
  Hydrophobic surface: 585.644  Hydrophilic surface: 52.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01583724
ENAMINE-ZINC05072614