MMsINC Database Search


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

MMsINC code: MMs00838248

Type: Ionized
Formula: C₂₁H₁₉N₂O₃-

SMILES:

O=C(Nc1ccc(-n2c(ccc2CCC(=O)[O-])-c2ccccc2)cc1)C

InChI:

InChI=1/C21H20N2O3/c1-15(24)22-17-7-9-18(10-8-17)23-19(12-14-21(25)26)11-13-20(23)16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,22,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9564 kcal/mol

Physical Properties
Molecular Weight: 347.394 g/mol	logS: -4.47676	SlogP: 2.78517	Reactive groups: 0

Topological Properties
Globularity: 0.118753	Sterimol/B1: 3.57008	Sterimol/B2: 3.71294	Sterimol/B3: 6.89957
Sterimol/B4: 7.74458	Sterimol/L: 14.6176

Surface and Volume Properties
Accessible surface: 612.559	Positive charged surface: 342.328	Negative charged surface: 270.232	Volume: 340.75
Hydrophobic surface: 457.878	Hydrophilic surface: 154.681

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:

MMs00838247
CHEMDIV-ZINC00199904