MMsINC Database Search


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MMsINC code: MMs01724891

Type: Tautomer
Formula: C₂₀H₂₀N₂O₂

SMILES:

OC=1N(N(C(=O)C=1CC=C(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-15(2)13-14-18-19(23)21(16-9-5-3-6-10-16)22(20(18)24)17-11-7-4-8-12-17/h3-13,23H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.491 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.13785	SlogP: 4.5807	Reactive groups: 0

Topological Properties
Globularity: 0.106776	Sterimol/B1: 2.60618	Sterimol/B2: 4.59215	Sterimol/B3: 5.20884
Sterimol/B4: 6.4148	Sterimol/L: 14.5717

Surface and Volume Properties
Accessible surface: 575.617	Positive charged surface: 352.771	Negative charged surface: 222.846	Volume: 323
Hydrophobic surface: 506.601	Hydrophilic surface: 69.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs01724890
FDA-ZINC00001446