MMsINC Database Search


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

MMsINC code: MMs03513596

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₄

SMILES:

Clc1ncccc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1

InChI:

InChI=1/C18H21ClN2O4/c1-4-23-14-10-12(11-15(24-5-2)16(14)25-6-3)18(22)21-13-8-7-9-20-17(13)19/h7-11H,4-6H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.506 kcal/mol

Physical Properties
Molecular Weight: 364.829 g/mol	logS: -4.27505	SlogP: 4.1834	Reactive groups: 0

Topological Properties
Globularity: 0.0327483	Sterimol/B1: 2.49685	Sterimol/B2: 2.76857	Sterimol/B3: 3.6285
Sterimol/B4: 11.663	Sterimol/L: 17.1531

Surface and Volume Properties
Accessible surface: 649.54	Positive charged surface: 421.767	Negative charged surface: 227.773	Volume: 340.75
Hydrophobic surface: 510.451	Hydrophilic surface: 139.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.