MMsINC Database Search


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

MMsINC code: MMs01520152

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1cccc(NC(=O)CN2C(=O)C(NC2=O)CC(C)C)c1C

InChI:

InChI=1/C16H20ClN3O3/c1-9(2)7-13-15(22)20(16(23)19-13)8-14(21)18-12-6-4-5-11(17)10(12)3/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)(H,19,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.027 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -4.4851	SlogP: 2.55342	Reactive groups: 0

Topological Properties
Globularity: 0.0373418	Sterimol/B1: 2.01785	Sterimol/B2: 3.73532	Sterimol/B3: 3.86828
Sterimol/B4: 6.76057	Sterimol/L: 18.6675

Surface and Volume Properties
Accessible surface: 581.912	Positive charged surface: 328.826	Negative charged surface: 253.086	Volume: 309.25
Hydrophobic surface: 409.184	Hydrophilic surface: 172.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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.