MMsINC Database Search


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

MMsINC code: MMs03303724

Type: Ionized
Formula: C₂₂H₁₈NO₃-

SMILES:

O=C([O-])c1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(cc1)C

InChI:

InChI=1/C22H19NO3/c1-15-12-13-18(22(25)26)14-19(15)23-21(24)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20H,1H3,(H,23,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0089 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -5.44912	SlogP: 3.12912	Reactive groups: 0

Topological Properties
Globularity: 0.158907	Sterimol/B1: 2.50456	Sterimol/B2: 3.75885	Sterimol/B3: 5.88831
Sterimol/B4: 8.14331	Sterimol/L: 13.9231

Surface and Volume Properties
Accessible surface: 622.036	Positive charged surface: 310.841	Negative charged surface: 311.194	Volume: 340.5
Hydrophobic surface: 511.922	Hydrophilic surface: 110.114

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

MMs03303723
PUBCHEM-ZINC05547277