MMsINC Database Search


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MMsINC code: MMs01687658

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1c(cccc1OC)CN(C(=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C20H22N2O3/c1-22(13-14-7-6-10-18(24-2)20(14)25-3)19(23)11-15-12-21-17-9-5-4-8-16(15)17/h4-10,12,21H,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.226 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.64505	SlogP: 3.65257	Reactive groups: 0

Topological Properties
Globularity: 0.169145	Sterimol/B1: 2.27642	Sterimol/B2: 2.49137	Sterimol/B3: 5.87705
Sterimol/B4: 9.39466	Sterimol/L: 14.0912

Surface and Volume Properties
Accessible surface: 594.182	Positive charged surface: 441.946	Negative charged surface: 149.218	Volume: 338
Hydrophobic surface: 525.751	Hydrophilic surface: 68.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.