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MMsINC code: MMs01346240

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(C)c1cc(NC(=O)C(N2CCc3c(C2)cccc3)C)ccc1

InChI:

InChI=1/C20H22N2O2/c1-14(22-11-10-16-6-3-4-7-18(16)13-22)20(24)21-19-9-5-8-17(12-19)15(2)23/h3-9,12,14H,10-11,13H2,1-2H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.915 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.07611	SlogP: 3.54087	Reactive groups: 0

Topological Properties
Globularity: 0.0509029	Sterimol/B1: 2.04899	Sterimol/B2: 2.26964	Sterimol/B3: 5.13521
Sterimol/B4: 7.90311	Sterimol/L: 15.4564

Surface and Volume Properties
Accessible surface: 580.344	Positive charged surface: 356.424	Negative charged surface: 223.92	Volume: 324.5
Hydrophobic surface: 483.368	Hydrophilic surface: 96.976

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01346241
ENAMINE-ZINC03277869