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IBS-ZINC06764289

 MMsINC code: MMs01971635
Type: Tautomer
Formula: C23H24N6
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)c1nc(ccc1)C)C)-c1ccccc1
InChI:   InChI=1/C23H24N6/c1-17-7-6-10-21(25-17)27-11-13-28(14-12-27)22-15-18(2)26-23-20(16-24-29(22)23)19-8-4-3-5-9-19/h3-10,15-16H,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -4.82673  SlogP: 3.98012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577044  Sterimol/B1: 2.19589  Sterimol/B2: 2.58162  Sterimol/B3: 5.35279
  Sterimol/B4: 8.83476  Sterimol/L: 19.6768 
 
 Surface and Volume Properties
  Accessible surface: 680.354  Positive charged surface: 462.897  Negative charged surface: 217.458  Volume: 384.375
  Hydrophobic surface: 631.088  Hydrophilic surface: 49.266
 
 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:


MMs01971634
IBS-ZINC06764289