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MMsINC code: MMs00859164

Type: Ionized
Formula: C₂₂H₂₁N₂O₃-

SMILES:

O=C(Nc1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccc(cc2)C)cc1)C

InChI:

InChI=1/C22H22N2O3/c1-15-3-5-17(6-4-15)21-13-11-20(12-14-22(26)27)24(21)19-9-7-18(8-10-19)23-16(2)25/h3-11,13H,12,14H2,1-2H3,(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)=71.9033 kcal/mol

Physical Properties
Molecular Weight: 361.421 g/mol	logS: -4.95068	SlogP: 3.09359	Reactive groups: 0

Topological Properties
Globularity: 0.0905308	Sterimol/B1: 3.08199	Sterimol/B2: 3.83814	Sterimol/B3: 5.05925
Sterimol/B4: 8.68957	Sterimol/L: 14.3939

Surface and Volume Properties
Accessible surface: 640.806	Positive charged surface: 364.307	Negative charged surface: 276.499	Volume: 359.75
Hydrophobic surface: 489.651	Hydrophilic surface: 151.155

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

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Parent related molecule:

MMs00859163
CHEMDIV-ZINC00920205