MMsINC Database Search


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

MMsINC code: MMs01699817

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1cc(NC(=O)CCc2c3c([nH]c2)cccc3)c(N2CCOCC2)cc1

InChI:

InChI=1/C21H22ClN3O2/c22-16-6-7-20(25-9-11-27-12-10-25)19(13-16)24-21(26)8-5-15-14-23-18-4-2-1-3-17(15)18/h1-4,6-7,13-14,23H,5,8-12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.107 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -4.54134	SlogP: 4.22917	Reactive groups: 0

Topological Properties
Globularity: 0.0795137	Sterimol/B1: 2.32349	Sterimol/B2: 3.36837	Sterimol/B3: 5.5482
Sterimol/B4: 8.82831	Sterimol/L: 16.2347

Surface and Volume Properties
Accessible surface: 660.042	Positive charged surface: 409.562	Negative charged surface: 245.761	Volume: 361.875
Hydrophobic surface: 558.187	Hydrophilic surface: 101.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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.