MMsINC Database Search


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

MMsINC code: MMs01710904

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃

SMILES:

Clc1ncc(cc1)C(=O)N(Cc1cc2OCCOc2cc1)CC

InChI:

InChI=1/C17H17ClN2O3/c1-2-20(17(21)13-4-6-16(18)19-10-13)11-12-3-5-14-15(9-12)23-8-7-22-14/h3-6,9-10H,2,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.107 kcal/mol

Physical Properties
Molecular Weight: 332.787 g/mol	logS: -3.55714	SlogP: 3.4349	Reactive groups: 0

Topological Properties
Globularity: 0.127487	Sterimol/B1: 2.24541	Sterimol/B2: 4.02866	Sterimol/B3: 4.62244
Sterimol/B4: 7.10406	Sterimol/L: 16.4348

Surface and Volume Properties
Accessible surface: 556.791	Positive charged surface: 345.08	Negative charged surface: 211.711	Volume: 301.125
Hydrophobic surface: 463.43	Hydrophilic surface: 93.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.