MMsINC Database Search


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MMsINC code: MMs01548650

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O1c2cc(OCC(=O)NCC(=O)Nc3cccc(C)c3C)ccc2C=CC1=O

InChI:

InChI=1/C21H20N2O5/c1-13-4-3-5-17(14(13)2)23-19(24)11-22-20(25)12-27-16-8-6-15-7-9-21(26)28-18(15)10-16/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.553 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.62477	SlogP: 2.36934	Reactive groups: 0

Topological Properties
Globularity: 0.00787195	Sterimol/B1: 2.18153	Sterimol/B2: 3.39382	Sterimol/B3: 3.89178
Sterimol/B4: 4.86777	Sterimol/L: 22.7862

Surface and Volume Properties
Accessible surface: 666.239	Positive charged surface: 390.332	Negative charged surface: 275.907	Volume: 351.625
Hydrophobic surface: 501.841	Hydrophilic surface: 164.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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.