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IBS-ZINC02450334

 MMsINC code: MMs01868276
Type: Neutral
Formula: C23H21N4+
SMILES:   [n+]12c([nH]c(-c3c4c([nH]c3)cccc4)c1Nc1cc(C)c(cc1)C)cccc2
InChI:   InChI=1/C23H20N4/c1-15-10-11-17(13-16(15)2)25-23-22(26-21-9-5-6-12-27(21)23)19-14-24-20-8-4-3-7-18(19)20/h3-14,24-25H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -7.1474  SlogP: 5.26214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213675  Sterimol/B1: 3.35864  Sterimol/B2: 3.67038  Sterimol/B3: 5.5584
  Sterimol/B4: 9.53326  Sterimol/L: 13.9966 
 
 Surface and Volume Properties
  Accessible surface: 628.995  Positive charged surface: 387.895  Negative charged surface: 237.948  Volume: 358.875
  Hydrophobic surface: 532.777  Hydrophilic surface: 96.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules: no related molecules available.