MMsINC Database Search


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

MMsINC code: MMs01759991

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C25H22N2O3/c1-16-5-4-6-21-22(25(28)26-18-9-13-20(30-3)14-10-18)15-23(27-24(16)21)17-7-11-19(29-2)12-8-17/h4-15H,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.651 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.59982	SlogP: 5.47972	Reactive groups: 0

Topological Properties
Globularity: 0.0151663	Sterimol/B1: 2.98201	Sterimol/B2: 3.02105	Sterimol/B3: 3.1569
Sterimol/B4: 11.3782	Sterimol/L: 18.8263

Surface and Volume Properties
Accessible surface: 688.721	Positive charged surface: 437.105	Negative charged surface: 241.354	Volume: 388.25
Hydrophobic surface: 622.239	Hydrophilic surface: 66.482

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.