MMsINC Database Search


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

MMsINC code: MMs00938409

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OCC)cc3)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C24H22N2O3/c1-4-28-19-10-8-17(9-11-19)23(27)25-20-14-18(7-6-16(20)3)24-26-21-13-15(2)5-12-22(21)29-24/h5-14H,4H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.373 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -7.68252	SlogP: 5.76264	Reactive groups: 0

Topological Properties
Globularity: 0.010255	Sterimol/B1: 2.49705	Sterimol/B2: 3.3029	Sterimol/B3: 3.46901
Sterimol/B4: 8.54319	Sterimol/L: 22.2067

Surface and Volume Properties
Accessible surface: 708.501	Positive charged surface: 428.52	Negative charged surface: 279.982	Volume: 378.625
Hydrophobic surface: 608.389	Hydrophilic surface: 100.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.