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IBS-ZINC05346971

 MMsINC code: MMs01942257
Type: Ionized
Formula: C20H28N5O+
SMILES:   O(C)c1ccc(Nc2ncnc3n(CCC[NH+](C)C)c(C)c(c23)C)cc1
InChI:   InChI=1/C20H27N5O/c1-14-15(2)25(12-6-11-24(3)4)20-18(14)19(21-13-22-20)23-16-7-9-17(26-5)10-8-16/h7-10,13H,6,11-12H2,1-5H3,(H,21,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -4.2398  SlogP: 2.60134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302339  Sterimol/B1: 2.43463  Sterimol/B2: 3.12123  Sterimol/B3: 3.77332
  Sterimol/B4: 8.08111  Sterimol/L: 20.6926 
 
 Surface and Volume Properties
  Accessible surface: 670.862  Positive charged surface: 532.122  Negative charged surface: 133.297  Volume: 371.75
  Hydrophobic surface: 543.681  Hydrophilic surface: 127.181
 
 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:


MMs01942256
IBS-ZINC05346971