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IBS-ZINC05161528

 MMsINC code: MMs01925871
Type: Ionized
Formula: C17H22N5O+
SMILES:   OCC[NH+]1CCN(CC1)c1ncnc2c3c([nH]c12)cccc3C
InChI:   InChI=1/C17H21N5O/c1-12-3-2-4-13-14(12)15-16(20-13)17(19-11-18-15)22-7-5-21(6-8-22)9-10-23/h2-4,11,20,23H,5-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.397 g/mol  logS: -2.92551  SlogP: 0.11672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397344  Sterimol/B1: 3.42382  Sterimol/B2: 3.46853  Sterimol/B3: 4.67476
  Sterimol/B4: 6.07896  Sterimol/L: 16.7263 
 
 Surface and Volume Properties
  Accessible surface: 559.386  Positive charged surface: 435.602  Negative charged surface: 118.56  Volume: 308.625
  Hydrophobic surface: 419.012  Hydrophilic surface: 140.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01925870
IBS-ZINC05161528