MMsINC Database Search


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

MMsINC code: MMs01293768

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

O(C(=O)C)c1ccc(cc1)-c1cc(ccc1)C(=O)N(c1ncccc1)c1ncccc1

InChI:

InChI=1/C25H19N3O3/c1-18(29)31-22-13-11-19(12-14-22)20-7-6-8-21(17-20)25(30)28(23-9-2-4-15-26-23)24-10-3-5-16-27-24/h2-17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.318 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -5.95888	SlogP: 5.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0375401	Sterimol/B1: 3.54	Sterimol/B2: 3.83009	Sterimol/B3: 4.26461
Sterimol/B4: 7.30013	Sterimol/L: 19.4299

Surface and Volume Properties
Accessible surface: 683.881	Positive charged surface: 392.715	Negative charged surface: 280.964	Volume: 388.25
Hydrophobic surface: 594.665	Hydrophilic surface: 89.216

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.