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PUBCHEM-ZINC05888734

 MMsINC code: MMs03430540
Type: Ionized
Formula: C19H23N6O3+
SMILES:   O(C)c1c(OC)cc(cc1OC)C[NH+]1Cc2c3c(nc(nc3N)N)ncc2C1
InChI:   InChI=1/C19H22N6O3/c1-26-13-4-10(5-14(27-2)16(13)28-3)7-25-8-11-6-22-18-15(12(11)9-25)17(20)23-19(21)24-18/h4-6H,7-9H2,1-3H3,(H4,20,21,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.432 g/mol  logS: -4.3566  SlogP: 1.1129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526403  Sterimol/B1: 2.30043  Sterimol/B2: 2.82694  Sterimol/B3: 4.23058
  Sterimol/B4: 9.211  Sterimol/L: 19.4666 
 
 Surface and Volume Properties
  Accessible surface: 652.408  Positive charged surface: 543.743  Negative charged surface: 103.076  Volume: 359.375
  Hydrophobic surface: 419.185  Hydrophilic surface: 233.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs03430539
PUBCHEM-ZINC05888734