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IBS-ZINC00536546

 MMsINC code: MMs01749680
Type: Neutral
Formula: C19H25N5O
SMILES:   O(CC)c1cc2c3ncnc(NCC4N(CCC4)CC)c3[nH]c2cc1
InChI:   InChI=1/C19H25N5O/c1-3-24-9-5-6-13(24)11-20-19-18-17(21-12-22-19)15-10-14(25-4-2)7-8-16(15)23-18/h7-8,10,12-13,23H,3-6,9,11H2,1-2H3,(H,20,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.443 g/mol  logS: -3.65591  SlogP: 3.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154982  Sterimol/B1: 2.66456  Sterimol/B2: 3.43267  Sterimol/B3: 3.92285
  Sterimol/B4: 6.18163  Sterimol/L: 20.296 
 
 Surface and Volume Properties
  Accessible surface: 632.878  Positive charged surface: 470.961  Negative charged surface: 156.464  Volume: 341
  Hydrophobic surface: 483.435  Hydrophilic surface: 149.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs01749681
IBS-ZINC00536546