MMsINC Database Search


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

MMsINC code: MMs01156832

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₄

SMILES:

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

InChI:

InChI=1/C17H22ClN3O4/c1-3-15(22)19(7-8-25-2)10-16(23)20-11-17(24)21(12-20)14-6-4-5-13(18)9-14/h4-6,9H,3,7-8,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0945 kcal/mol

Physical Properties
Molecular Weight: 367.833 g/mol	logS: -2.55454	SlogP: 1.3577	Reactive groups: 0

Topological Properties
Globularity: 0.0865875	Sterimol/B1: 2.06326	Sterimol/B2: 2.78382	Sterimol/B3: 5.68132
Sterimol/B4: 9.05646	Sterimol/L: 16.8621

Surface and Volume Properties
Accessible surface: 634.273	Positive charged surface: 412.225	Negative charged surface: 222.048	Volume: 340.125
Hydrophobic surface: 513.982	Hydrophilic surface: 120.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.