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IBS-ZINC02320136

 MMsINC code: MMs01831535
Type: Neutral
Formula: C24H22N3+
SMILES:   [nH+]1c2c(n(CC)c1NCc1c3c(cc4c1cccc4)cccc3)cccc2
InChI:   InChI=1/C24H21N3/c1-2-27-23-14-8-7-13-22(23)26-24(27)25-16-21-19-11-5-3-9-17(19)15-18-10-4-6-12-20(18)21/h3-15H,2,16H2,1H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.461 g/mol  logS: -7.92327  SlogP: 5.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147659  Sterimol/B1: 2.55465  Sterimol/B2: 4.68799  Sterimol/B3: 7.19444
  Sterimol/B4: 7.67989  Sterimol/L: 16.0512 
 
 Surface and Volume Properties
  Accessible surface: 625.455  Positive charged surface: 369.301  Negative charged surface: 239.224  Volume: 364.375
  Hydrophobic surface: 552.97  Hydrophilic surface: 72.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01831536
IBS-ZINC02320136