MMsINC Database Search


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

MMsINC code: MMs00522506

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1cc(ccc1OC)C1Nc2c(NC3=C1C(=O)CC(C3)(C)C)cccc2

InChI:

InChI=1/C22H23ClN2O2/c1-22(2)11-17-20(18(26)12-22)21(13-8-9-19(27-3)14(23)10-13)25-16-7-5-4-6-15(16)24-17/h4-10,21,24-25H,11-12H2,1-3H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.177 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.73641	SlogP: 5.666	Reactive groups: 1

Topological Properties
Globularity: 0.157455	Sterimol/B1: 3.10246	Sterimol/B2: 4.12713	Sterimol/B3: 5.6978
Sterimol/B4: 7.41101	Sterimol/L: 14.9221

Surface and Volume Properties
Accessible surface: 600.735	Positive charged surface: 397.362	Negative charged surface: 203.373	Volume: 362
Hydrophobic surface: 496.084	Hydrophilic surface: 104.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.