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IBS-ZINC00638249

 MMsINC code: MMs01756204
Type: Neutral
Formula: C23H21N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1cc(ccc1)C)=C1C(CCCC1)=C2C#N
InChI:   InChI=1/C23H20N4/c1-15-7-6-8-16(13-15)25-22-18-10-3-2-9-17(18)19(14-24)23-26-20-11-4-5-12-21(20)27(22)23/h4-8,11-13,25H,2-3,9-10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -6.489  SlogP: 4.9093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118258  Sterimol/B1: 2.73054  Sterimol/B2: 2.96174  Sterimol/B3: 4.98441
  Sterimol/B4: 9.61842  Sterimol/L: 14.2937 
 
 Surface and Volume Properties
  Accessible surface: 601.907  Positive charged surface: 388.798  Negative charged surface: 213.109  Volume: 357.125
  Hydrophobic surface: 487.951  Hydrophilic surface: 113.956
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01756205
IBS-ZINC00638249