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PUBCHEM-ZINC02548487

 MMsINC code: MMs02899278
Type: Ionized
Formula: C21H27N4O+
SMILES:   O(CCC)c1ccc(Nc2nc(nc3c2cccc3)CC[NH+](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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -4.38571  SlogP: 2.84917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616656  Sterimol/B1: 2.45747  Sterimol/B2: 5.09448  Sterimol/B3: 5.48468
  Sterimol/B4: 8.88537  Sterimol/L: 17.4713 
 
 Surface and Volume Properties
  Accessible surface: 698.579  Positive charged surface: 513.048  Negative charged surface: 179.299  Volume: 370.375
  Hydrophobic surface: 575.578  Hydrophilic surface: 123.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs02899277
PUBCHEM-ZINC02548487