MMsINC Database Search


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

MMsINC code: MMs00138322

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CC(=O)NCc1ncccc1

InChI:

InChI=1/C19H15N3O2/c23-17(21-11-14-7-1-2-10-20-14)12-22-16-9-4-6-13-5-3-8-15(18(13)16)19(22)24/h1-10H,11-12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3751 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.31651	SlogP: 2.7778	Reactive groups: 0

Topological Properties
Globularity: 0.031002	Sterimol/B1: 3.02224	Sterimol/B2: 3.39619	Sterimol/B3: 4.05314
Sterimol/B4: 5.8069	Sterimol/L: 17.7894

Surface and Volume Properties
Accessible surface: 571.713	Positive charged surface: 341.71	Negative charged surface: 220.039	Volume: 299
Hydrophobic surface: 465	Hydrophilic surface: 106.713

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.