MMsINC Database Search


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

MMsINC code: MMs01428342

Type: Neutral
Formula: C₁₇H₁₆ClFN₂O₂

SMILES:

Clc1cccc(F)c1C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C17H16ClFN2O2/c18-14-2-1-3-15(19)16(14)17(22)20-12-4-6-13(7-5-12)21-8-10-23-11-9-21/h1-7H,8-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.492 kcal/mol

Physical Properties
Molecular Weight: 334.778 g/mol	logS: -4.60303	SlogP: 3.568	Reactive groups: 0

Topological Properties
Globularity: 0.0414641	Sterimol/B1: 3.0829	Sterimol/B2: 3.62822	Sterimol/B3: 4.27307
Sterimol/B4: 4.57369	Sterimol/L: 17.4377

Surface and Volume Properties
Accessible surface: 552.056	Positive charged surface: 320.653	Negative charged surface: 231.403	Volume: 298.5
Hydrophobic surface: 491.954	Hydrophilic surface: 60.102

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.