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IBS-ZINC00639657

 MMsINC code: MMs01756249
Type: Ionized
Formula: C24H26N5+
SMILES:   [NH+](CCNC=1n2c(nc3c2cccc3)C(C#N)=C(C)C=1Cc1ccccc1)(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.507 g/mol  logS: -4.98272  SlogP: 2.49235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175056  Sterimol/B1: 2.31946  Sterimol/B2: 6.05708  Sterimol/B3: 6.75663
  Sterimol/B4: 6.76906  Sterimol/L: 14.9825 
 
 Surface and Volume Properties
  Accessible surface: 675.777  Positive charged surface: 448.323  Negative charged surface: 227.454  Volume: 402.25
  Hydrophobic surface: 519.256  Hydrophilic surface: 156.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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