MMsINC Database Search


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MMsINC code: MMs00931809

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C([O-])c1n(c2c(cccc2)c1CC(=O)N(C)c1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.987 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.35095	SlogP: 2.41489	Reactive groups: 0

Topological Properties
Globularity: 0.0805972	Sterimol/B1: 3.06047	Sterimol/B2: 4.7497	Sterimol/B3: 4.9645
Sterimol/B4: 5.99177	Sterimol/L: 16.4361

Surface and Volume Properties
Accessible surface: 582.493	Positive charged surface: 352.843	Negative charged surface: 226.179	Volume: 329.125
Hydrophobic surface: 494.423	Hydrophilic surface: 88.07

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00931808
CHEMDIV-ZINC04192571