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MMsINC code: MMs01669472

Type: Tautomer
Formula: C₂₂H₂₄N₂O₃

SMILES:

O1CCOc2c1cc(NC(=O)C(N1CCC(=CC1)c1ccccc1)C)cc2

InChI:

InChI=1/C22H24N2O3/c1-16(24-11-9-18(10-12-24)17-5-3-2-4-6-17)22(25)23-19-7-8-20-21(15-19)27-14-13-26-20/h2-9,15-16H,10-14H2,1H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.522 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -4.37574	SlogP: 3.5741	Reactive groups: 0

Topological Properties
Globularity: 0.0508473	Sterimol/B1: 2.17792	Sterimol/B2: 3.24403	Sterimol/B3: 4.1568
Sterimol/B4: 6.99728	Sterimol/L: 20.0885

Surface and Volume Properties
Accessible surface: 650.737	Positive charged surface: 447.539	Negative charged surface: 203.198	Volume: 357.75
Hydrophobic surface: 563.159	Hydrophilic surface: 87.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01669471
ENAMINE-ZINC06542037