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MMsINC code: MMs03238339

Type: Neutral
Formula: C₂₂H₂₇N₂O₃+

SMILES:

O1C2=CC(=[N+](C)C)C=CC2=C(c2c1cc(N(CC)CC)cc2)CCC(O)=O

InChI:

InChI=1/C22H26N2O3/c1-5-24(6-2)16-8-10-19-17(11-12-22(25)26)18-9-7-15(23(3)4)13-20(18)27-21(19)14-16/h7-10,13-14H,5-6,11-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.566 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.26615	SlogP: 3.7104	Reactive groups: 0

Topological Properties
Globularity: 0.053484	Sterimol/B1: 2.07173	Sterimol/B2: 5.14998	Sterimol/B3: 5.4432
Sterimol/B4: 8.02699	Sterimol/L: 16.9719

Surface and Volume Properties
Accessible surface: 644.832	Positive charged surface: 462.407	Negative charged surface: 177.895	Volume: 369.125
Hydrophobic surface: 484.302	Hydrophilic surface: 160.53

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

MMs03238340
PUBCHEM-ZINC05316468