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IBS-ZINC06661247

 MMsINC code: MMs01961691
Type: Neutral
Formula: C19H26N5+
SMILES:   [NH+](CCNc1ncnc2n(c(C)c(c12)C)-c1ccc(cc1)C)(C)C
InChI:   InChI=1/C19H25N5/c1-13-6-8-16(9-7-13)24-15(3)14(2)17-18(20-10-11-23(4)5)21-12-22-19(17)24/h6-9,12H,10-11H2,1-5H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -4.46157  SlogP: 1.90216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022876  Sterimol/B1: 2.78542  Sterimol/B2: 3.4181  Sterimol/B3: 3.69496
  Sterimol/B4: 6.51943  Sterimol/L: 19.4568 
 
 Surface and Volume Properties
  Accessible surface: 630.765  Positive charged surface: 482.967  Negative charged surface: 142.169  Volume: 342.875
  Hydrophobic surface: 509.008  Hydrophilic surface: 121.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs01961692
IBS-ZINC06661247