MMsINC Database Search


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

MMsINC code: MMs02900290

Type: Neutral
Formula: C₂₃H₁₉ClN₂O₃

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCOc1c2c(ccc1)cccc2

InChI:

InChI=1/C23H19ClN2O3/c1-15-21(22(26-29-15)18-10-4-5-11-19(18)24)23(27)25-13-14-28-20-12-6-8-16-7-2-3-9-17(16)20/h2-12H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.092 kcal/mol

Physical Properties
Molecular Weight: 406.869 g/mol	logS: -7.34282	SlogP: 5.26542	Reactive groups: 0

Topological Properties
Globularity: 0.115493	Sterimol/B1: 2.49222	Sterimol/B2: 3.9733	Sterimol/B3: 5.86007
Sterimol/B4: 9.4827	Sterimol/L: 16.159

Surface and Volume Properties
Accessible surface: 679.286	Positive charged surface: 336.067	Negative charged surface: 332.398	Volume: 377.5
Hydrophobic surface: 629.441	Hydrophilic surface: 49.845

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.