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PEAKDALE-ZINC01498097

 MMsINC code: MMs02610675
Type: Neutral
Formula: C22H19N5
SMILES:   n1c(cc(nc1-c1ccncc1)NC(C)c1ccccc1)-c1cccnc1
InChI:   InChI=1/C22H19N5/c1-16(17-6-3-2-4-7-17)25-21-14-20(19-8-5-11-24-15-19)26-22(27-21)18-9-12-23-13-10-18/h2-16H,1H3,(H,25,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.429 g/mol  logS: -5.05513  SlogP: 4.8692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460967  Sterimol/B1: 2.12195  Sterimol/B2: 5.21723  Sterimol/B3: 6.4551
  Sterimol/B4: 8.25701  Sterimol/L: 16.4234 
 
 Surface and Volume Properties
  Accessible surface: 643.193  Positive charged surface: 410.901  Negative charged surface: 220.119  Volume: 351.25
  Hydrophobic surface: 544.404  Hydrophilic surface: 98.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.