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MMsINC code: MMs01990493

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C20H22N2O3/c1-14-3-4-15(2)18(13-14)21-9-11-22(12-10-21)19(23)16-5-7-17(8-6-16)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)=152.228 kcal/mol

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

Topological Properties
Globularity: 0.127525	Sterimol/B1: 2.05872	Sterimol/B2: 4.06849	Sterimol/B3: 5.10537
Sterimol/B4: 7.68249	Sterimol/L: 16.7697

Surface and Volume Properties
Accessible surface: 596.307	Positive charged surface: 383.01	Negative charged surface: 213.296	Volume: 334.125
Hydrophobic surface: 456.547	Hydrophilic surface: 139.76

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

MMs01990494
IFLAB-ZINC02457382