MMsINC Database Search


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MMsINC code: MMs00838653

Type: Ionized
Formula: C₂₀H₁₇N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(CC=C)c1ccccc1

InChI:

InChI=1/C20H18N2O3/c1-2-12-22(14-8-4-3-5-9-14)18(23)13-16-15-10-6-7-11-17(15)21-19(16)20(24)25/h2-11,21H,1,12-13H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1625 kcal/mol

Physical Properties
Molecular Weight: 333.367 g/mol	logS: -4.47925	SlogP: 2.29307	Reactive groups: 0

Topological Properties
Globularity: 0.157936	Sterimol/B1: 2.25452	Sterimol/B2: 3.28592	Sterimol/B3: 5.51834
Sterimol/B4: 7.97068	Sterimol/L: 15.455

Surface and Volume Properties
Accessible surface: 572.975	Positive charged surface: 307.045	Negative charged surface: 262.379	Volume: 326.375
Hydrophobic surface: 414.786	Hydrophilic surface: 158.189

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:

MMs00838652
CHEMDIV-ZINC00201604