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MMsINC code: MMs01039500

Type: Ionized
Formula: C₂₂H₂₁N₂O₃-

SMILES:

O=C(Nc1ccccc1C)Cn1c(ccc1CCC(=O)[O-])-c1ccccc1

InChI:

InChI=1/C22H22N2O3/c1-16-7-5-6-10-19(16)23-21(25)15-24-18(12-14-22(26)27)11-13-20(24)17-8-3-2-4-9-17/h2-11,13H,12,14-15H2,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5417 kcal/mol

Physical Properties
Molecular Weight: 361.421 g/mol	logS: -4.60035	SlogP: 3.05109	Reactive groups: 0

Topological Properties
Globularity: 0.167472	Sterimol/B1: 3.08534	Sterimol/B2: 4.01539	Sterimol/B3: 4.05764
Sterimol/B4: 9.31317	Sterimol/L: 13.3604

Surface and Volume Properties
Accessible surface: 566.495	Positive charged surface: 343.059	Negative charged surface: 223.436	Volume: 358.125
Hydrophobic surface: 486.832	Hydrophilic surface: 79.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01039499
CHEMDIV-ZINC06811729