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PUBCHEM-ZINC03873937

 MMsINC code: MMs03082120
Type: Neutral
Formula: C24H24N3O3+
SMILES:   O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(C)C)cc2)c1ccc(N)cc1C(O)=O
InChI:   InChI=1/C24H23N3O3/c1-26(2)15-6-9-18-21(12-15)30-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(25)11-20(17)24(28)29/h5-13,25H,1-4H3,(H,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.474 g/mol  logS: -5.31023  SlogP: 3.21139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09504  Sterimol/B1: 3.98656  Sterimol/B2: 4.75058  Sterimol/B3: 5.27828
  Sterimol/B4: 9.41983  Sterimol/L: 16.5174 
 
 Surface and Volume Properties
  Accessible surface: 670.143  Positive charged surface: 513.353  Negative charged surface: 154.273  Volume: 389.125
  Hydrophobic surface: 530.929  Hydrophilic surface: 139.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs03082121
PUBCHEM-ZINC03873937