MMsINC Database Search


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

MMsINC code: MMs01458718

Type: Neutral
Formula: C₁₆H₂₀ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NCCC)C1=O)CC

InChI:

InChI=1/C16H20ClN3O3/c1-3-9-18-13(21)10-20-14(22)16(4-2,19-15(20)23)11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7888 kcal/mol

Physical Properties
Molecular Weight: 337.807 g/mol	logS: -3.76721	SlogP: 2.3348	Reactive groups: 0

Topological Properties
Globularity: 0.0706289	Sterimol/B1: 3.30021	Sterimol/B2: 4.2919	Sterimol/B3: 4.91983
Sterimol/B4: 5.01394	Sterimol/L: 18.8785

Surface and Volume Properties
Accessible surface: 576.314	Positive charged surface: 336.773	Negative charged surface: 239.542	Volume: 308.375
Hydrophobic surface: 415.638	Hydrophilic surface: 160.676

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.