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PEAKDALE-ZINC01738280

 MMsINC code: MMs02614379
Type: Tautomer
Formula: C21H20N6
SMILES:   n1c(cc(nc1-c1ccccc1)NCCCn1ccnc1)-c1ncccc1
InChI:   InChI=1/C21H20N6/c1-2-7-17(8-3-1)21-25-19(18-9-4-5-10-23-18)15-20(26-21)24-11-6-13-27-14-12-22-16-27/h1-5,7-10,12,14-16H,6,11,13H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.433 g/mol  logS: -4.6813  SlogP: 4.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204351  Sterimol/B1: 2.88769  Sterimol/B2: 3.49667  Sterimol/B3: 3.72184
  Sterimol/B4: 11.8351  Sterimol/L: 18.4582 
 
 Surface and Volume Properties
  Accessible surface: 662.545  Positive charged surface: 441.576  Negative charged surface: 215.433  Volume: 354.75
  Hydrophobic surface: 556.021  Hydrophilic surface: 106.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02614378
PEAKDALE-ZINC01738280