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CHEMDIV-ZINC06781694

 MMsINC code: MMs01021949
Type: Tautomer
Formula: C23H28N6
SMILES:   n1c2n(c3c(c2nnc1NCCN(CC)CC)cccc3)Cc1ccc(cc1)C
InChI:   InChI=1/C23H28N6/c1-4-28(5-2)15-14-24-23-25-22-21(26-27-23)19-8-6-7-9-20(19)29(22)16-18-12-10-17(3)11-13-18/h6-13H,4-5,14-16H2,1-3H3,(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.519 g/mol  logS: -6.23678  SlogP: 4.35632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457812  Sterimol/B1: 2.63122  Sterimol/B2: 4.28649  Sterimol/B3: 4.82519
  Sterimol/B4: 9.06639  Sterimol/L: 17.4976 
 
 Surface and Volume Properties
  Accessible surface: 711.949  Positive charged surface: 470.538  Negative charged surface: 235.913  Volume: 400.25
  Hydrophobic surface: 576.772  Hydrophilic surface: 135.177
 
 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:


MMs01021948
CHEMDIV-ZINC06781694