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MMsINC code: MMs01623037

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O=C1C2=C(N=C(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/h8,16-17H,5-7H2,1-4H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9854 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -2.22267	SlogP: 2.9188	Reactive groups: 1

Topological Properties
Globularity: 0.344203	Sterimol/B1: 1.969	Sterimol/B2: 4.81112	Sterimol/B3: 5.88018
Sterimol/B4: 7.67939	Sterimol/L: 13.2572

Surface and Volume Properties
Accessible surface: 578.33	Positive charged surface: 405.373	Negative charged surface: 172.957	Volume: 327.375
Hydrophobic surface: 445.891	Hydrophilic surface: 132.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01623038
ENAMINE-ZINC05559983