MMsINC Database Search


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

MMsINC code: MMs03154310

Type: Neutral
Formula: C₂₁H₂₃ClFN₃O₂

SMILES:

Clc1cccc(F)c1CNc1ncc(n1CCOC)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H23ClFN3O2/c1-3-28-16-9-7-15(8-10-16)20-14-25-21(26(20)11-12-27-2)24-13-17-18(22)5-4-6-19(17)23/h4-10,14H,3,11-13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.476 kcal/mol

Physical Properties
Molecular Weight: 403.885 g/mol	logS: -5.99389	SlogP: 5.5326	Reactive groups: 0

Topological Properties
Globularity: 0.0361022	Sterimol/B1: 3.78671	Sterimol/B2: 4.06233	Sterimol/B3: 4.50064
Sterimol/B4: 6.84383	Sterimol/L: 20.7723

Surface and Volume Properties
Accessible surface: 692.726	Positive charged surface: 444.508	Negative charged surface: 248.218	Volume: 379.5
Hydrophobic surface: 622.139	Hydrophilic surface: 70.587

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.