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MMsINC code: MMs01829516

Type: Ionized
Formula: C₂₂H₁₇N₂O₃-

SMILES:

O(C)c1cc2c(nc(cc2Nc2cc3c(cc2C(=O)[O-])cccc3)C)cc1

InChI:

InChI=1/C22H18N2O3/c1-13-9-20(17-12-16(27-2)7-8-19(17)23-13)24-21-11-15-6-4-3-5-14(15)10-18(21)22(25)26/h3-12H,1-2H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1309 kcal/mol

Physical Properties
Molecular Weight: 357.389 g/mol	logS: -6.06524	SlogP: 3.81212	Reactive groups: 0

Topological Properties
Globularity: 0.0665964	Sterimol/B1: 2.18075	Sterimol/B2: 3.16107	Sterimol/B3: 4.40155
Sterimol/B4: 10.0575	Sterimol/L: 16.7965

Surface and Volume Properties
Accessible surface: 610.222	Positive charged surface: 351.153	Negative charged surface: 242.728	Volume: 341.75
Hydrophobic surface: 507.838	Hydrophilic surface: 102.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01829515
IBS-ZINC02311286