MMsINC Database Search


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

MMsINC code: MMs01202310

Type: Neutral
Formula: C₂₂H₂₄ClN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(C(CC)C(=O)NC(C)C)C2=O)cccc3)ccc1C

InChI:

InChI=1/C22H24ClN3O3/c1-5-18(20(27)24-13(2)3)26-19-9-7-6-8-16(19)21(28)25(22(26)29)15-11-10-14(4)17(23)12-15/h6-13,18H,5H2,1-4H3,(H,24,27)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.09 kcal/mol

Physical Properties
Molecular Weight: 413.905 g/mol	logS: -5.80051	SlogP: 4.53842	Reactive groups: 0

Topological Properties
Globularity: 0.169338	Sterimol/B1: 2.51789	Sterimol/B2: 6.26583	Sterimol/B3: 6.62523
Sterimol/B4: 7.33946	Sterimol/L: 15.8225

Surface and Volume Properties
Accessible surface: 672.255	Positive charged surface: 380.447	Negative charged surface: 291.808	Volume: 386.75
Hydrophobic surface: 550.67	Hydrophilic surface: 121.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.