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PEAKDALE-ZINC01738706

 MMsINC code: MMs02614488
Type: Tautomer
Formula: C20H19N7
SMILES:   n1c(cc(nc1-c1ccncc1)NCCCn1ccnc1)-c1ccncc1
InChI:   InChI=1/C20H19N7/c1(12-27-13-11-23-15-27)6-24-19-14-18(16-2-7-21-8-3-16)25-20(26-19)17-4-9-22-10-5-17/h2-5,7-11,13-15H,1,6,12H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.421 g/mol  logS: -3.45436  SlogP: 3.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216221  Sterimol/B1: 3.46892  Sterimol/B2: 3.74943  Sterimol/B3: 4.32364
  Sterimol/B4: 9.90741  Sterimol/L: 18.4194 
 
 Surface and Volume Properties
  Accessible surface: 645.813  Positive charged surface: 481.718  Negative charged surface: 153.024  Volume: 350.25
  Hydrophobic surface: 522.049  Hydrophilic surface: 123.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02614487
PEAKDALE-ZINC01738706