MMsINC Database Search


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MMsINC code: MMs01724890

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O=C1N(N(C(=O)C1CC=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/h3-13,18H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2668 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.05451	SlogP: 3.9539	Reactive groups: 0

Topological Properties
Globularity: 0.0606191	Sterimol/B1: 3.26433	Sterimol/B2: 3.49779	Sterimol/B3: 4.26089
Sterimol/B4: 7.28033	Sterimol/L: 15.0064

Surface and Volume Properties
Accessible surface: 579.777	Positive charged surface: 339.855	Negative charged surface: 239.922	Volume: 321.25
Hydrophobic surface: 508.477	Hydrophilic surface: 71.3

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01724891
FDA-ZINC00001446