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IBS-ZINC05350565

 MMsINC code: MMs01943662
Type: Tautomer
Formula: C18H26N6
SMILES:   n12nc3nc(cc(c3c1N=C(C=C2NCCN(C)C)CCC)C)C
InChI:   InChI=1/C18H26N6/c1-6-7-14-11-15(19-8-9-23(4)5)24-18(21-14)16-12(2)10-13(3)20-17(16)22-24/h10-11,19H,6-9H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.448 g/mol  logS: -4.26009  SlogP: 2.88394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025472  Sterimol/B1: 1.969  Sterimol/B2: 2.92825  Sterimol/B3: 3.35565
  Sterimol/B4: 12.1686  Sterimol/L: 16.7217 
 
 Surface and Volume Properties
  Accessible surface: 627.509  Positive charged surface: 475.642  Negative charged surface: 145.954  Volume: 340.375
  Hydrophobic surface: 532.517  Hydrophilic surface: 94.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01943661
IBS-ZINC05350565