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IBS-ZINC05346065

 MMsINC code: MMs01941714
Type: Tautomer
Formula: C20H27N5
SMILES:   n1cnc2n(CCCN(C)C)c(C)c(c2c1NCc1ccccc1)C
InChI:   InChI=1/C20H27N5/c1-15-16(2)25(12-8-11-24(3)4)20-18(15)19(22-14-23-20)21-13-17-9-6-5-7-10-17/h5-7,9-10,14H,8,11-13H2,1-4H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.471 g/mol  logS: -4.15785  SlogP: 4.14474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583611  Sterimol/B1: 3.00337  Sterimol/B2: 3.75521  Sterimol/B3: 4.16943
  Sterimol/B4: 7.35683  Sterimol/L: 19.4847 
 
 Surface and Volume Properties
  Accessible surface: 656.316  Positive charged surface: 495.849  Negative charged surface: 154.662  Volume: 356.5
  Hydrophobic surface: 583.678  Hydrophilic surface: 72.638
 
 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:


MMs01941713
IBS-ZINC05346065