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AURORAFEINCHEMIE-ZINC04000311

MMsINC code: MMs00460560

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C(NC(Cc1ccccc1)C(=O)[O-])c1n(c2c(cc(cc2)C)c1)C

InChI:

InChI=1/C20H20N2O3/c1-13-8-9-17-15(10-13)12-18(22(17)2)19(23)21-16(20(24)25)11-14-6-4-3-5-7-14/h3-10,12,16H,11H2,1-2H3,(H,21,23)(H,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2599 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.42742	SlogP: 1.93689	Reactive groups: 0

Topological Properties
Globularity: 0.063677	Sterimol/B1: 3.14949	Sterimol/B2: 4.24792	Sterimol/B3: 5.30874
Sterimol/B4: 5.86339	Sterimol/L: 15.8444

Surface and Volume Properties
Accessible surface: 587.86	Positive charged surface: 334.601	Negative charged surface: 247.671	Volume: 330.125
Hydrophobic surface: 479.502	Hydrophilic surface: 108.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00460559
AURORAFEINCHEMIE-ZINC04000311