MMsINC Database Search


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

MMsINC code: MMs01434372

Type: Ionized
Formula: C₁₉H₁₆N₃O₄-

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NCc1ccc(cc1)C(=O)[O-])CC

InChI:

InChI=1/C19H17N3O4/c1-2-22-18(24)15-6-4-3-5-14(15)16(21-22)17(23)20-11-12-7-9-13(10-8-12)19(25)26/h3-10H,2,11H2,1H3,(H,20,23)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3729 kcal/mol

Physical Properties
Molecular Weight: 350.354 g/mol	logS: -4.58299	SlogP: 0.8127	Reactive groups: 0

Topological Properties
Globularity: 0.154836	Sterimol/B1: 2.5395	Sterimol/B2: 3.61549	Sterimol/B3: 5.66059
Sterimol/B4: 9.62415	Sterimol/L: 14.8485

Surface and Volume Properties
Accessible surface: 605.602	Positive charged surface: 327.865	Negative charged surface: 277.736	Volume: 325.875
Hydrophobic surface: 402.59	Hydrophilic surface: 203.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01434371
ENAMINE-ZINC03425793