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IBS-ZINC05241420

 MMsINC code: MMs01933211
Type: Neutral
Formula: C25H27N5
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)c1ccccc1)C(C)C)-c1ccccc1
InChI:   InChI=1/C25H27N5/c1-19(2)23-17-24(29-15-13-28(14-16-29)21-11-7-4-8-12-21)30-25(27-23)22(18-26-30)20-9-5-3-6-10-20/h3-12,17-19H,13-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.526 g/mol  logS: -5.86376  SlogP: 4.9128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452118  Sterimol/B1: 2.28197  Sterimol/B2: 3.61637  Sterimol/B3: 5.07071
  Sterimol/B4: 8.58399  Sterimol/L: 19.6907 
 
 Surface and Volume Properties
  Accessible surface: 696.717  Positive charged surface: 469.632  Negative charged surface: 227.085  Volume: 404.25
  Hydrophobic surface: 623.249  Hydrophilic surface: 73.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.