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IBS-ZINC00639657

 MMsINC code: MMs01756248
Type: Tautomer
Formula: C24H25N5
SMILES:   n12c(nc3c1cccc3)C(C#N)=C(C)C(Cc1ccccc1)=C2NCCN(C)C
InChI:   InChI=1/C24H25N5/c1-17-19(15-18-9-5-4-6-10-18)23(26-13-14-28(2)3)29-22-12-8-7-11-21(22)27-24(29)20(17)16-25/h4-12,26H,13-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.499 g/mol  logS: -5.00711  SlogP: 3.90945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198068  Sterimol/B1: 2.33605  Sterimol/B2: 6.12806  Sterimol/B3: 6.35474
  Sterimol/B4: 6.39205  Sterimol/L: 14.6026 
 
 Surface and Volume Properties
  Accessible surface: 652.898  Positive charged surface: 414.092  Negative charged surface: 238.806  Volume: 390.375
  Hydrophobic surface: 553.004  Hydrophilic surface: 99.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01756247
IBS-ZINC00639657