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MMsINC code: MMs01974208

Type: Tautomer
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(C(=O)N\N=C/c1ccc(OCC)cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O3/c1-4-23-17-10-8-16(9-11-17)13-20-21-19(22)15(3)24-18-7-5-6-14(2)12-18/h5-13,15H,4H2,1-3H3,(H,21,22)/b20-13-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.547 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.79369	SlogP: 3.31132	Reactive groups: 0

Topological Properties
Globularity: 0.0308995	Sterimol/B1: 2.30966	Sterimol/B2: 3.38528	Sterimol/B3: 3.64013
Sterimol/B4: 8.36821	Sterimol/L: 19.555

Surface and Volume Properties
Accessible surface: 622.839	Positive charged surface: 384.113	Negative charged surface: 238.726	Volume: 326.5
Hydrophobic surface: 484.557	Hydrophilic surface: 138.282

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

search links for this molecule:

Parent related molecule:

MMs01974207
IFLAB-ZINC00117846