MMsINC Database Search


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

MMsINC code: MMs02865575

Type: Ionized
Formula: C₁₉H₁₆N₃O₃-

SMILES:

O=C(NCCC(=O)[O-])C1(c2c(N(c3c1cccc3)C)cccc2)C#N

InChI:

InChI=1/C19H17N3O3/c1-22-15-8-4-2-6-13(15)19(12-20,14-7-3-5-9-16(14)22)18(25)21-11-10-17(23)24/h2-9H,10-11H2,1H3,(H,21,25)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7024 kcal/mol

Physical Properties
Molecular Weight: 334.355 g/mol	logS: -3.73085	SlogP: 0.833784	Reactive groups: 0

Topological Properties
Globularity: 0.107042	Sterimol/B1: 2.1928	Sterimol/B2: 5.78368	Sterimol/B3: 6.32438
Sterimol/B4: 6.77542	Sterimol/L: 14.6411

Surface and Volume Properties
Accessible surface: 557.467	Positive charged surface: 304.932	Negative charged surface: 252.534	Volume: 315.75
Hydrophobic surface: 382.492	Hydrophilic surface: 174.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs02865574
PUBCHEM-ZINC02047786