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IBS-ZINC02199115

 MMsINC code: MMs01799874
Type: Tautomer
Formula: C20H27N5
SMILES:   n12ncc(c1N=C(C=C2NCCN(C)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C20H27N5/c1-20(2,3)17-13-18(21-11-12-24(4)5)25-19(23-17)16(14-22-25)15-9-7-6-8-10-15/h6-10,13-14,21H,11-12H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.471 g/mol  logS: -3.96188  SlogP: 3.6319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520311  Sterimol/B1: 2.81414  Sterimol/B2: 3.57799  Sterimol/B3: 3.65823
  Sterimol/B4: 8.64537  Sterimol/L: 18.5563 
 
 Surface and Volume Properties
  Accessible surface: 640.684  Positive charged surface: 473.348  Negative charged surface: 167.336  Volume: 356.625
  Hydrophobic surface: 549.98  Hydrophilic surface: 90.704
 
 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:


MMs01799873
IBS-ZINC02199115