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MMsINC code: MMs00838642

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CC)c1ccccc1C

InChI:

InChI=1/C20H20N2O3/c1-3-22(17-11-7-4-8-13(17)2)18(23)12-15-14-9-5-6-10-16(14)21-19(15)20(24)25/h4-11,21H,3,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3191 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.4707	SlogP: 2.43539	Reactive groups: 0

Topological Properties
Globularity: 0.190019	Sterimol/B1: 2.49271	Sterimol/B2: 3.82412	Sterimol/B3: 6.61976
Sterimol/B4: 6.73415	Sterimol/L: 15.2014

Surface and Volume Properties
Accessible surface: 564.255	Positive charged surface: 314.883	Negative charged surface: 245.648	Volume: 329.125
Hydrophobic surface: 439.847	Hydrophilic surface: 124.408

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

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Parent related molecule:

MMs00838641
CHEMDIV-ZINC00201595