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MMsINC code: MMs00838634

Type: Ionized
Formula: C₂₁H₂₁N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CC)c1ccccc1CC

InChI:

InChI=1/C21H22N2O3/c1-3-14-9-5-8-12-18(14)23(4-2)19(24)13-16-15-10-6-7-11-17(15)22-20(16)21(25)26/h5-12,22H,3-4,13H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4208 kcal/mol

Physical Properties
Molecular Weight: 349.41 g/mol	logS: -4.98592	SlogP: 2.68934	Reactive groups: 0

Topological Properties
Globularity: 0.153577	Sterimol/B1: 2.23488	Sterimol/B2: 3.88705	Sterimol/B3: 4.97466
Sterimol/B4: 8.8224	Sterimol/L: 14.9827

Surface and Volume Properties
Accessible surface: 590.977	Positive charged surface: 332.153	Negative charged surface: 254.708	Volume: 347.5
Hydrophobic surface: 441.303	Hydrophilic surface: 149.674

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:

MMs00838633
CHEMDIV-ZINC00201587