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IBS-ZINC06759087

 MMsINC code: MMs01969218
Type: Tautomer
Formula: C22H29N5
SMILES:   n1cnc2n(CCc3ccccc3)c(C)c(c2c1N1CCN(CC1)CC)C
InChI:   InChI=1/C22H29N5/c1-4-25-12-14-26(15-13-25)21-20-17(2)18(3)27(22(20)24-16-23-21)11-10-19-8-6-5-7-9-19/h5-9,16H,4,10-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.509 g/mol  logS: -4.62455  SlogP: 3.69911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422983  Sterimol/B1: 2.41227  Sterimol/B2: 4.75782  Sterimol/B3: 5.07145
  Sterimol/B4: 5.64226  Sterimol/L: 20.805 
 
 Surface and Volume Properties
  Accessible surface: 664.628  Positive charged surface: 483.692  Negative charged surface: 177.107  Volume: 383.75
  Hydrophobic surface: 579.069  Hydrophilic surface: 85.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01969217
IBS-ZINC06759087