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IBS-ZINC06661247

 MMsINC code: MMs01961692
Type: Tautomer
Formula: C19H25N5
SMILES:   n1cnc2n(c(C)c(c2c1NCCN(C)C)C)-c1ccc(cc1)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -4.48596  SlogP: 3.31926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311572  Sterimol/B1: 3.2123  Sterimol/B2: 3.28216  Sterimol/B3: 4.07983
  Sterimol/B4: 5.96415  Sterimol/L: 19.4545 
 
 Surface and Volume Properties
  Accessible surface: 621.249  Positive charged surface: 468.409  Negative charged surface: 147.181  Volume: 339.25
  Hydrophobic surface: 551.208  Hydrophilic surface: 70.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs01961691
IBS-ZINC06661247