MMsINC Database Search


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

MMsINC code: MMs01126870

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)C(Oc1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.631 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -7.04406	SlogP: 5.38394	Reactive groups: 0

Topological Properties
Globularity: 0.0400812	Sterimol/B1: 1.969	Sterimol/B2: 3.13978	Sterimol/B3: 4.36653
Sterimol/B4: 13.6585	Sterimol/L: 17.9466

Surface and Volume Properties
Accessible surface: 693.019	Positive charged surface: 408.821	Negative charged surface: 284.198	Volume: 391.875
Hydrophobic surface: 645.887	Hydrophilic surface: 47.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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.