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PUBCHEM-ZINC05318201

 MMsINC code: MMs03238971
Type: Neutral
Formula: C20H23N2O3+
SMILES:   O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(C)C)cc2)CCC(O)=O
InChI:   InChI=1/C20H22N2O3/c1-21(2)13-5-7-16-15(9-10-20(23)24)17-8-6-14(22(3)4)12-19(17)25-18(16)11-13/h5-8,11-12H,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.415 g/mol  logS: -3.61173  SlogP: 2.9302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293097  Sterimol/B1: 2.75559  Sterimol/B2: 3.24338  Sterimol/B3: 4.10639
  Sterimol/B4: 8.99729  Sterimol/L: 16.647 
 
 Surface and Volume Properties
  Accessible surface: 604.212  Positive charged surface: 456.137  Negative charged surface: 143.353  Volume: 335.75
  Hydrophobic surface: 500.307  Hydrophilic surface: 103.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03238972
PUBCHEM-ZINC05318201