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MMsINC code: MMs00163149

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O=C([O-])c1cc2c3CCCC4N(CCn(c34)c2cc1)C(=O)C

InChI:

InChI=1/C17H18N2O3/c1-10(20)18-7-8-19-14-6-5-11(17(21)22)9-13(14)12-3-2-4-15(18)16(12)19/h5-6,9,15H,2-4,7-8H2,1H3,(H,21,22)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8655 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -2.73531	SlogP: 1.60617	Reactive groups: 0

Topological Properties
Globularity: 0.0553726	Sterimol/B1: 2.15405	Sterimol/B2: 3.16698	Sterimol/B3: 4.20428
Sterimol/B4: 7.02629	Sterimol/L: 15.1677

Surface and Volume Properties
Accessible surface: 500.887	Positive charged surface: 309.786	Negative charged surface: 186.05	Volume: 279.5
Hydrophobic surface: 372.852	Hydrophilic surface: 128.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00163148
ASINEX-ZINC00784579