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MMsINC code: MMs01879812

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)Cc1ccccc1

InChI:

InChI=1/C20H20N2O3/c23-19(11-10-15-13-21-17-9-5-4-8-16(15)17)22-18(20(24)25)12-14-6-2-1-3-7-14/h1-9,13,18,21H,10-12H2,(H,22,23)(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4531 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.58951	SlogP: 2.91254	Reactive groups: 0

Topological Properties
Globularity: 0.0604875	Sterimol/B1: 2.54321	Sterimol/B2: 3.32097	Sterimol/B3: 3.91326
Sterimol/B4: 9.16773	Sterimol/L: 16.4634

Surface and Volume Properties
Accessible surface: 615.409	Positive charged surface: 353.397	Negative charged surface: 256.887	Volume: 330.25
Hydrophobic surface: 452.492	Hydrophilic surface: 162.917

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01879813
IBS-ZINC04086866