MMsINC Database Search


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

MMsINC code: MMs02281933

Type: Ionized
Formula: C₂₂H₁₇N₂O₄-

SMILES:

O1CCN(CC1)C(=O)c1c2n3c(cccc3cc2-c2ccccc2)c1C(=O)[O-]

InChI:

InChI=1/C22H18N2O4/c25-21(23-9-11-28-12-10-23)19-18(22(26)27)17-8-4-7-15-13-16(20(19)24(15)17)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.763 kcal/mol

Physical Properties
Molecular Weight: 373.388 g/mol	logS: -5.41064	SlogP: 2.0332	Reactive groups: 0

Topological Properties
Globularity: 0.16614	Sterimol/B1: 2.09827	Sterimol/B2: 3.84256	Sterimol/B3: 4.41858
Sterimol/B4: 9.87457	Sterimol/L: 13.8876

Surface and Volume Properties
Accessible surface: 573.553	Positive charged surface: 333.737	Negative charged surface: 239.816	Volume: 347.125
Hydrophobic surface: 472.065	Hydrophilic surface: 101.488

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02281932
NCID-ZINC01639765