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PUBCHEM-ZINC02548487

 MMsINC code: MMs02899277
Type: Neutral
Formula: C21H26N4O
SMILES:   O(CCC)c1ccc(Nc2nc(nc3c2cccc3)CCN(C)C)cc1
InChI:   InChI=1/C21H26N4O/c1-4-15-26-17-11-9-16(10-12-17)22-21-18-7-5-6-8-19(18)23-20(24-21)13-14-25(2)3/h5-12H,4,13-15H2,1-3H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.466 g/mol  logS: -4.4101  SlogP: 4.26627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678535  Sterimol/B1: 2.47112  Sterimol/B2: 4.94025  Sterimol/B3: 5.6237
  Sterimol/B4: 7.47139  Sterimol/L: 18.2249 
 
 Surface and Volume Properties
  Accessible surface: 672.157  Positive charged surface: 487.84  Negative charged surface: 178.354  Volume: 364.125
  Hydrophobic surface: 600.193  Hydrophilic surface: 71.964
 
 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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Ions/Tautomers related molecules


MMs02899278
PUBCHEM-ZINC02548487