MMsINC Database Search


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

MMsINC code: MMs03860364

Type: Ionized
Formula: C₂₀H₁₇N₂O₄-

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1/C(=N\c1cc(ccc1)C(=O)[O-])/C)CC

InChI:

InChI=1/C20H18N2O4/c1-3-22-16-10-5-4-9-15(16)18(23)17(19(22)24)12(2)21-14-8-6-7-13(11-14)20(25)26/h4-11,24H,3H2,1-2H3,(H,25,26)/p-1/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0764 kcal/mol

Physical Properties
Molecular Weight: 349.366 g/mol	logS: -4.82589	SlogP: 2.6349	Reactive groups: 1

Topological Properties
Globularity: 0.0627641	Sterimol/B1: 2.53174	Sterimol/B2: 2.76901	Sterimol/B3: 5.19499
Sterimol/B4: 7.92971	Sterimol/L: 17.3337

Surface and Volume Properties
Accessible surface: 580.872	Positive charged surface: 324.453	Negative charged surface: 256.419	Volume: 328.75
Hydrophobic surface: 414.493	Hydrophilic surface: 166.379

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03860363
PUBCHEM-ZINC06791926