MMsINC Database Search


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

MMsINC code: MMs02799707

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₃

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)c1occc1

InChI:

InChI=1/C22H20ClN3O3/c23-17-6-3-5-16(15-17)21(27)24-18-7-1-2-8-19(18)25-10-12-26(13-11-25)22(28)20-9-4-14-29-20/h1-9,14-15H,10-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.549 kcal/mol

Physical Properties
Molecular Weight: 409.873 g/mol	logS: -5.75146	SlogP: 4.1477	Reactive groups: 0

Topological Properties
Globularity: 0.109131	Sterimol/B1: 2.6759	Sterimol/B2: 3.8494	Sterimol/B3: 4.96502
Sterimol/B4: 10.6302	Sterimol/L: 17.0474

Surface and Volume Properties
Accessible surface: 670.574	Positive charged surface: 355.255	Negative charged surface: 315.32	Volume: 375.5
Hydrophobic surface: 594.996	Hydrophilic surface: 75.578

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.