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IBS-ZINC06759161

 MMsINC code: MMs01969318
Type: Tautomer
Formula: C21H26N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)CC(C)=C)Cc1ccc(cc1)C
InChI:   InChI=1/C21H26N6/c1-16(2)13-25-8-10-26(11-9-25)20-19-12-24-27(21(19)23-15-22-20)14-18-6-4-17(3)5-7-18/h4-7,12,15H,1,8-11,13-14H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.481 g/mol  logS: -4.26937  SlogP: 3.14752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872167  Sterimol/B1: 2.44739  Sterimol/B2: 2.52901  Sterimol/B3: 5.69534
  Sterimol/B4: 7.82178  Sterimol/L: 17.6039 
 
 Surface and Volume Properties
  Accessible surface: 658.906  Positive charged surface: 480.316  Negative charged surface: 174.207  Volume: 369.5
  Hydrophobic surface: 531.654  Hydrophilic surface: 127.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01969317
IBS-ZINC06759161