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PUBCHEM-ZINC05889286

 MMsINC code: MMs03430861
Type: Ionized
Formula: C22H19N6O+
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C(=[NH2+
])N
InChI:   InChI=1/C22H18N6O/c1-29-15-6-2-12(3-7-15)21-25-17-9-5-14(11-19(17)27-21)22-26-16-8-4-13(20(23)24)10-18(16)28-22/h2-11H,1H3,(H3,23,24)(H,25,27)(H,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.435 g/mol  logS: -8.07447  SlogP: 2.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00510582  Sterimol/B1: 2.69149  Sterimol/B2: 2.8355  Sterimol/B3: 3.08247
  Sterimol/B4: 6.65191  Sterimol/L: 23.6548 
 
 Surface and Volume Properties
  Accessible surface: 677.245  Positive charged surface: 449.953  Negative charged surface: 227.291  Volume: 364.875
  Hydrophobic surface: 473.919  Hydrophilic surface: 203.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 2
  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:


MMs03430860
PUBCHEM-ZINC05889286