MMsINC Database Search


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

OAKWOOD-ZINC02585895

MMsINC code: MMs02547245

Type: Ionized
Formula: C₂₅H₁₉N₂O₄-

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])c1ccc(cc1)C#N

InChI:

InChI=1/C25H20N2O4/c26-14-16-9-11-17(12-10-16)23(13-24(28)29)27-25(30)31-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13,15H2,(H,27,30)(H,28,29)/p-1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6047 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -6.34968	SlogP: 3.37358	Reactive groups: 0

Topological Properties
Globularity: 0.10528	Sterimol/B1: 3.08601	Sterimol/B2: 5.09179	Sterimol/B3: 5.62898
Sterimol/B4: 7.46279	Sterimol/L: 16.8349

Surface and Volume Properties
Accessible surface: 698.131	Positive charged surface: 357.174	Negative charged surface: 331.728	Volume: 392.25
Hydrophobic surface: 491.166	Hydrophilic surface: 206.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs02547244
OAKWOOD-ZINC02585895