MMsINC Database Search


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MMsINC code: MMs01043860

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)c1ccccc1)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C20H22N2O2/c1-14-8-9-18(15(2)10-14)21-19(23)13-22-12-17(11-20(22)24)16-6-4-3-5-7-16/h3-10,17H,11-13H2,1-2H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9012 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.02263	SlogP: 3.25804	Reactive groups: 0

Topological Properties
Globularity: 0.0404915	Sterimol/B1: 2.39028	Sterimol/B2: 3.46631	Sterimol/B3: 3.67334
Sterimol/B4: 7.21986	Sterimol/L: 17.6462

Surface and Volume Properties
Accessible surface: 611.595	Positive charged surface: 379.145	Negative charged surface: 232.451	Volume: 326.5
Hydrophobic surface: 538.736	Hydrophilic surface: 72.859

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.