MMsINC Database Search


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

MMsINC code: MMs01177881

Type: Neutral
Formula: C₁₉H₂₆ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(C(C)C)C(=O)C(CC)C)ccc1

InChI:

InChI=1/C19H26ClN3O3/c1-5-14(4)19(26)22(13(2)3)11-17(24)21-10-18(25)23(12-21)16-8-6-7-15(20)9-16/h6-9,13-14H,5,10-12H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.203 kcal/mol

Physical Properties
Molecular Weight: 379.888 g/mol	logS: -3.78331	SlogP: 2.7558	Reactive groups: 0

Topological Properties
Globularity: 0.080735	Sterimol/B1: 2.84213	Sterimol/B2: 3.54028	Sterimol/B3: 5.47234
Sterimol/B4: 6.45069	Sterimol/L: 18.7116

Surface and Volume Properties
Accessible surface: 644.259	Positive charged surface: 377.522	Negative charged surface: 266.737	Volume: 365.25
Hydrophobic surface: 480.694	Hydrophilic surface: 163.565

Pharmacophoric Properties
Hydrogen bond donors: 0	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.