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MMsINC code: MMs03134322

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC(=O)CCC(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C

InChI:

InChI=1/C20H22N2O3/c1-14-13-17(21-15-7-3-2-4-8-15)16-9-5-6-10-18(16)22(14)19(23)11-12-20(24)25/h2-10,14,17,21H,11-13H2,1H3,(H,24,25)/t14-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.741 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.48284	SlogP: 3.9253	Reactive groups: 0

Topological Properties
Globularity: 0.0489677	Sterimol/B1: 2.53127	Sterimol/B2: 3.66168	Sterimol/B3: 3.82679
Sterimol/B4: 7.9874	Sterimol/L: 18.3891

Surface and Volume Properties
Accessible surface: 575.068	Positive charged surface: 350.968	Negative charged surface: 224.1	Volume: 323.5
Hydrophobic surface: 429.883	Hydrophilic surface: 145.185

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03134323
PUBCHEM-ZINC04561473