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IBS-ZINC01467891

 MMsINC code: MMs01769835
Type: Neutral
Formula: C24H25N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccc(cc1)C(C)C)=C(CC)C(C)=C2C#N
InChI:   InChI=1/C24H24N4/c1-5-19-16(4)20(14-25)24-27-21-8-6-7-9-22(21)28(24)23(19)26-18-12-10-17(11-13-18)15(2)3/h6-13,15,26H,5H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -7.10626  SlogP: 5.58018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142651  Sterimol/B1: 2.50518  Sterimol/B2: 4.31152  Sterimol/B3: 4.43401
  Sterimol/B4: 10.8801  Sterimol/L: 15.6956 
 
 Surface and Volume Properties
  Accessible surface: 648.748  Positive charged surface: 411.627  Negative charged surface: 237.121  Volume: 386.25
  Hydrophobic surface: 477.86  Hydrophilic surface: 170.888
 
 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


MMs01769836
IBS-ZINC01467891