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MMsINC code: MMs03089313

Type: Tautomer
Formula: C₂₁H₂₂N₂O₃

SMILES:

O=C1/C(/N=C(C)C1C(OCC)=O)=C/c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C21H22N2O3/c1-5-26-21(25)19-14(3)22-18(20(19)24)12-16-11-13(2)23(15(16)4)17-9-7-6-8-10-17/h6-12,19H,5H2,1-4H3/b18-12+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5803 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.12321	SlogP: 3.65794	Reactive groups: 1

Topological Properties
Globularity: 0.0960041	Sterimol/B1: 2.17365	Sterimol/B2: 3.32362	Sterimol/B3: 5.46779
Sterimol/B4: 8.93362	Sterimol/L: 16.3195

Surface and Volume Properties
Accessible surface: 648.982	Positive charged surface: 412.154	Negative charged surface: 236.829	Volume: 349.75
Hydrophobic surface: 551.237	Hydrophilic surface: 97.745

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs03089311
PUBCHEM-ZINC04094651