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IBS-ZINC06665625

 MMsINC code: MMs01964505
Type: Tautomer
Formula: C18H26N6
SMILES:   n1ccn(c1)CCCN1C=Nc2n(CCCC)c(C)c(c2C1=N)C
InChI:   InChI=1/C18H26N6/c1-4-5-10-24-15(3)14(2)16-17(19)23(13-21-18(16)24)9-6-8-22-11-7-20-12-22/h7,11-13,19H,4-6,8-10H2,1-3H3/b19-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.448 g/mol  logS: -2.84339  SlogP: 4.02541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567939  Sterimol/B1: 2.15909  Sterimol/B2: 2.77269  Sterimol/B3: 4.94843
  Sterimol/B4: 8.71731  Sterimol/L: 17.8601 
 
 Surface and Volume Properties
  Accessible surface: 626.154  Positive charged surface: 464.232  Negative charged surface: 161.922  Volume: 342.625
  Hydrophobic surface: 489.21  Hydrophilic surface: 136.944
 
 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:


MMs01964504
IBS-ZINC06665625