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MMsINC code: MMs00931877

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9509 kcal/mol

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

Topological Properties
Globularity: 0.10376	Sterimol/B1: 1.969	Sterimol/B2: 3.58845	Sterimol/B3: 4.48983
Sterimol/B4: 8.12939	Sterimol/L: 13.9363

Surface and Volume Properties
Accessible surface: 488.213	Positive charged surface: 311.786	Negative charged surface: 171.943	Volume: 280.25
Hydrophobic surface: 387.249	Hydrophilic surface: 100.964

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

search links for this molecule:

Parent related molecule:

MMs00931876
CHEMDIV-ZINC04192739