MMsINC Database Search


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

MMsINC code: MMs00940794

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₃

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C22H22ClN3O3/c1-28-18-9-10-20(21(12-18)29-2)25-22(27)26(14-16-6-5-11-24-13-16)15-17-7-3-4-8-19(17)23/h3-13H,14-15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.351 kcal/mol

Physical Properties
Molecular Weight: 411.889 g/mol	logS: -4.43491	SlogP: 5.5193	Reactive groups: 0

Topological Properties
Globularity: 0.194048	Sterimol/B1: 2.09438	Sterimol/B2: 5.53894	Sterimol/B3: 7.86568
Sterimol/B4: 8.43958	Sterimol/L: 16.31

Surface and Volume Properties
Accessible surface: 670.92	Positive charged surface: 455.272	Negative charged surface: 215.647	Volume: 384.625
Hydrophobic surface: 615.072	Hydrophilic surface: 55.848

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.