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MMsINC code: MMs01623040

Type: Tautomer
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1C2C(=NC(=C)C(C(OC)=O)C2c2cc(n(C)c2C)C#N)CCC1

InChI:

InChI=1/C19H21N3O3/c1-10-16(19(24)25-4)17(13-8-12(9-20)22(3)11(13)2)18-14(21-10)6-5-7-15(18)23/h8,16-18H,1,5-7H2,2-4H3/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5721 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -1.95261	SlogP: 2.7747	Reactive groups: 1

Topological Properties
Globularity: 0.209903	Sterimol/B1: 1.969	Sterimol/B2: 4.07152	Sterimol/B3: 7.39733
Sterimol/B4: 7.64423	Sterimol/L: 13.0239

Surface and Volume Properties
Accessible surface: 572.516	Positive charged surface: 396.33	Negative charged surface: 176.185	Volume: 327.5
Hydrophobic surface: 413.965	Hydrophilic surface: 158.551

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs01623037
ENAMINE-ZINC05559983