MMsINC Database Search


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

MMsINC code: MMs00786032

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1ccc(OCCNC(=O)Cn2cc(c3c2cccc3)C(OC)=O)cc1

InChI:

InChI=1/C20H19ClN2O4/c1-26-20(25)17-12-23(18-5-3-2-4-16(17)18)13-19(24)22-10-11-27-15-8-6-14(21)7-9-15/h2-9,12H,10-11,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4204 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -4.7021	SlogP: 3.5429	Reactive groups: 0

Topological Properties
Globularity: 0.0297654	Sterimol/B1: 2.54399	Sterimol/B2: 2.88473	Sterimol/B3: 3.84889
Sterimol/B4: 9.06923	Sterimol/L: 20.9928

Surface and Volume Properties
Accessible surface: 675.767	Positive charged surface: 398.874	Negative charged surface: 271.003	Volume: 354.875
Hydrophobic surface: 583.247	Hydrophilic surface: 92.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.