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ASINEX-ZINC00199215

 MMsINC code: MMs00090943
Type: Neutral
Formula: C19H21N5O
SMILES:   O(C)c1ccc(Nc2nc(nc3c2cccc3)N2CCNCC2)cc1
InChI:   InChI=1/C19H21N5O/c1-25-15-8-6-14(7-9-15)21-18-16-4-2-3-5-17(16)22-19(23-18)24-12-10-20-11-13-24/h2-9,20H,10-13H2,1H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.56131  SlogP: 2.7916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661771  Sterimol/B1: 2.51175  Sterimol/B2: 4.16671  Sterimol/B3: 6.34078
  Sterimol/B4: 6.96413  Sterimol/L: 15.5016 
 
 Surface and Volume Properties
  Accessible surface: 595.031  Positive charged surface: 441.068  Negative charged surface: 147.999  Volume: 324.5
  Hydrophobic surface: 505.982  Hydrophilic surface: 89.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs00090944
ASINEX-ZINC00199215