MMsINC Database Search


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MMsINC code: MMs01990479

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1ccc(cc1C)C

InChI:

InChI=1/C20H22N2O3/c1-14-3-8-18(15(2)13-14)21-9-11-22(12-10-21)19(23)16-4-6-17(7-5-16)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.21 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.8994	SlogP: 2.96404	Reactive groups: 0

Topological Properties
Globularity: 0.109674	Sterimol/B1: 2.54762	Sterimol/B2: 3.13934	Sterimol/B3: 5.43595
Sterimol/B4: 6.56924	Sterimol/L: 17.9293

Surface and Volume Properties
Accessible surface: 601.749	Positive charged surface: 380.434	Negative charged surface: 221.315	Volume: 330.75
Hydrophobic surface: 461.548	Hydrophilic surface: 140.201

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990480
IFLAB-ZINC02457367