MMsINC Database Search


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

MMsINC code: MMs01831904

Type: Neutral
Formula: C₂₄H₂₂N₂O₃

SMILES:

O(CCN1C(=Nc2c(cccc2)C1=O)c1ccc(OC)cc1)c1cc(ccc1)C

InChI:

InChI=1/C24H22N2O3/c1-17-6-5-7-20(16-17)29-15-14-26-23(18-10-12-19(28-2)13-11-18)25-22-9-4-3-8-21(22)24(26)27/h3-13,16H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.892 kcal/mol

Physical Properties
Molecular Weight: 386.451 g/mol	logS: -6.22238	SlogP: 4.61672	Reactive groups: 0

Topological Properties
Globularity: 0.246198	Sterimol/B1: 2.25653	Sterimol/B2: 3.27743	Sterimol/B3: 6.7525
Sterimol/B4: 10.0616	Sterimol/L: 14.9433

Surface and Volume Properties
Accessible surface: 651.711	Positive charged surface: 415.763	Negative charged surface: 235.948	Volume: 380.875
Hydrophobic surface: 600.957	Hydrophilic surface: 50.754

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.