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PUBCHEM-ZINC06146701

 MMsINC code: MMs03563399
Type: Neutral
Formula: C24H24N3O2+
SMILES:   O(C)c1cc(O)c(cc1CCC)-c1[n+]([nH]cc1-c1ncccc1)-c1ccccc1
InChI:   InChI=1/C24H23N3O2/c1-3-9-17-14-19(22(28)15-23(17)29-2)24-20(21-12-7-8-13-25-21)16-26-27(24)18-10-5-4-6-11-18/h4-8,10-16H,3,9H2,1-2H3,(H,25,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -5.92596  SlogP: 4.68707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28205  Sterimol/B1: 2.43646  Sterimol/B2: 4.5509  Sterimol/B3: 7.3684
  Sterimol/B4: 9.04363  Sterimol/L: 14.5194 
 
 Surface and Volume Properties
  Accessible surface: 654.351  Positive charged surface: 443.169  Negative charged surface: 211.182  Volume: 385.125
  Hydrophobic surface: 536.243  Hydrophilic surface: 118.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.