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IBS-ZINC05048655

 MMsINC code: MMs01917915
Type: Neutral
Formula: C24H25N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C(C)C)=CC(C(C)C)=C2C#N
InChI:   InChI=1/C24H24N4/c1-15(2)17-9-11-18(12-10-17)26-23-13-19(16(3)4)20(14-25)24-27-21-7-5-6-8-22(21)28(23)24/h5-13,15-16,26H,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -7.60453  SlogP: 5.43608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070612  Sterimol/B1: 2.3468  Sterimol/B2: 5.09183  Sterimol/B3: 5.56124
  Sterimol/B4: 8.0479  Sterimol/L: 16.2128 
 
 Surface and Volume Properties
  Accessible surface: 674.197  Positive charged surface: 427.518  Negative charged surface: 246.679  Volume: 387.375
  Hydrophobic surface: 478.129  Hydrophilic surface: 196.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01917916
IBS-ZINC05048655