MMsINC Database Search


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MMsINC code: MMs00448271

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1Cc2cc(C(OCC)=O)c(nc2CC1(C)C)NC(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-4-25-19(24)15-10-14-12-26-20(2,3)11-16(14)21-17(15)22-18(23)13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1522 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.22434	SlogP: 3.62827	Reactive groups: 0

Topological Properties
Globularity: 0.0352356	Sterimol/B1: 2.23034	Sterimol/B2: 2.88822	Sterimol/B3: 3.59288
Sterimol/B4: 12.2891	Sterimol/L: 16.4446

Surface and Volume Properties
Accessible surface: 624.225	Positive charged surface: 418.56	Negative charged surface: 205.664	Volume: 339.625
Hydrophobic surface: 474.321	Hydrophilic surface: 149.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.