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MMsINC code: MMs00838622

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(C)c1ccccc1CC

InChI:

InChI=1/C20H20N2O3/c1-3-13-8-4-7-11-17(13)22(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)=70.8198 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.65871	SlogP: 2.29924	Reactive groups: 0

Topological Properties
Globularity: 0.0934468	Sterimol/B1: 3.31478	Sterimol/B2: 3.76214	Sterimol/B3: 4.33329
Sterimol/B4: 7.63928	Sterimol/L: 15.272

Surface and Volume Properties
Accessible surface: 568.24	Positive charged surface: 323.217	Negative charged surface: 241.287	Volume: 329.125
Hydrophobic surface: 438.106	Hydrophilic surface: 130.134

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

search links for this molecule:

Parent related molecule:

MMs00838621
CHEMDIV-ZINC00201576