MMsINC Database Search


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

MMsINC code: MMs01945837

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₃

SMILES:

Clc1ncc(cc1)C(=O)N1CCc2c(cc(OC)c(OC)c2)C1C

InChI:

InChI=1/C18H19ClN2O3/c1-11-14-9-16(24-3)15(23-2)8-12(14)6-7-21(11)18(22)13-4-5-17(19)20-10-13/h4-5,8-11H,6-7H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.368 kcal/mol

Physical Properties
Molecular Weight: 346.814 g/mol	logS: -3.59217	SlogP: 3.60717	Reactive groups: 0

Topological Properties
Globularity: 0.155942	Sterimol/B1: 2.0576	Sterimol/B2: 5.22619	Sterimol/B3: 6.1153
Sterimol/B4: 6.36623	Sterimol/L: 15.798

Surface and Volume Properties
Accessible surface: 582.697	Positive charged surface: 379.64	Negative charged surface: 203.057	Volume: 317
Hydrophobic surface: 490.39	Hydrophilic surface: 92.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.