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MMsINC code: MMs00853802

Type: Ionized
Formula: C₂₂H₂₃N₂O₂-

SMILES:

O=C([O-])CCc1n(c(cc1)-c1ccc(cc1)C)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H24N2O2/c1-16-4-6-17(7-5-16)21-14-12-20(13-15-22(25)26)24(21)19-10-8-18(9-11-19)23(2)3/h4-12,14H,13,15H2,1-3H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4507 kcal/mol

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -4.66864	SlogP: 3.20119	Reactive groups: 0

Topological Properties
Globularity: 0.111922	Sterimol/B1: 3.07307	Sterimol/B2: 4.32255	Sterimol/B3: 6.23978
Sterimol/B4: 7.38567	Sterimol/L: 15.3077

Surface and Volume Properties
Accessible surface: 621.599	Positive charged surface: 412	Negative charged surface: 209.6	Volume: 360.125
Hydrophobic surface: 529.434	Hydrophilic surface: 92.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00853801
CHEMDIV-ZINC00470606