MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00779398

Type: Neutral
Formula: C₂₄H₂₁N₃O₃

SMILES:

OC(=O)c1ccc(-n2c(C)c(cc2C)\C=C(\C(=O)Nc2ccccc2C)/C#N)cc1

InChI:

InChI=1/C24H21N3O3/c1-15-6-4-5-7-22(15)26-23(28)20(14-25)13-19-12-16(2)27(17(19)3)21-10-8-18(9-11-21)24(29)30/h4-13H,1-3H3,(H,26,28)(H,29,30)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.384 kcal/mol

Physical Properties
Molecular Weight: 399.45 g/mol	logS: -5.16539	SlogP: 4.64644	Reactive groups: 0

Topological Properties
Globularity: 0.0553135	Sterimol/B1: 2.39796	Sterimol/B2: 5.43275	Sterimol/B3: 5.94495
Sterimol/B4: 6.07182	Sterimol/L: 18.9829

Surface and Volume Properties
Accessible surface: 678.207	Positive charged surface: 377.238	Negative charged surface: 300.969	Volume: 388.5
Hydrophobic surface: 485.239	Hydrophilic surface: 192.968

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

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:

Ions/Tautomers related molecules

MMs00779399
CHEMBRIDGE-ZINC04710623