MMsINC Database Search


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MMsINC code: MMs00978079

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1c2c(CN(CCC)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.008 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.14715	SlogP: 3.5883	Reactive groups: 0

Topological Properties
Globularity: 0.0284529	Sterimol/B1: 2.90499	Sterimol/B2: 3.18597	Sterimol/B3: 3.78944
Sterimol/B4: 9.29923	Sterimol/L: 16.2601

Surface and Volume Properties
Accessible surface: 631.988	Positive charged surface: 469.332	Negative charged surface: 162.656	Volume: 342.125
Hydrophobic surface: 536.731	Hydrophilic surface: 95.257

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.