MMsINC Database Search


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

MMsINC code: MMs01873742

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1ccc(NCC(O)Cn2c3c(CCN(C)C3=O)c3c2cccc3)cc1

InChI:

InChI=1/C21H22ClN3O2/c1-24-11-10-18-17-4-2-3-5-19(17)25(20(18)21(24)27)13-16(26)12-23-15-8-6-14(22)7-9-15/h2-9,16,23,26H,10-13H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1209 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -4.06827	SlogP: 3.66217	Reactive groups: 0

Topological Properties
Globularity: 0.0579807	Sterimol/B1: 1.969	Sterimol/B2: 3.55055	Sterimol/B3: 4.04685
Sterimol/B4: 10.6622	Sterimol/L: 18.1869

Surface and Volume Properties
Accessible surface: 645.46	Positive charged surface: 398.022	Negative charged surface: 241.971	Volume: 362.75
Hydrophobic surface: 581.954	Hydrophilic surface: 63.506

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.