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MMsINC code: MMs00931879

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O=C1N2C(CCCC2)C(c2c1n(c1c2cccc1)C)C(=O)[O-]

InChI:

InChI=1/C17H18N2O3/c1-18-11-7-3-2-6-10(11)13-14(17(21)22)12-8-4-5-9-19(12)16(20)15(13)18/h2-3,6-7,12,14H,4-5,8-9H2,1H3,(H,21,22)/p-1/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7879 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -2.83072	SlogP: 1.3793	Reactive groups: 0

Topological Properties
Globularity: 0.06026	Sterimol/B1: 1.98979	Sterimol/B2: 3.25725	Sterimol/B3: 4.01514
Sterimol/B4: 7.84786	Sterimol/L: 14.2072

Surface and Volume Properties
Accessible surface: 492.241	Positive charged surface: 310.522	Negative charged surface: 176.79	Volume: 276
Hydrophobic surface: 398.042	Hydrophilic surface: 94.199

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

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:

MMs00931878
CHEMDIV-ZINC04192740