MMsINC Database Search


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

MMsINC code: MMs01523984

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)NC(CC)CC)C1=O)C

InChI:

InChI=1/C17H22ClN3O3/c1-4-11(5-2)19-14(22)10-21-15(23)17(3,20-16(21)24)12-8-6-7-9-13(12)18/h6-9,11H,4-5,10H2,1-3H3,(H,19,22)(H,20,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2673 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.09442	SlogP: 2.7233	Reactive groups: 0

Topological Properties
Globularity: 0.079696	Sterimol/B1: 2.4979	Sterimol/B2: 3.69163	Sterimol/B3: 4.10151
Sterimol/B4: 7.05271	Sterimol/L: 16.3711

Surface and Volume Properties
Accessible surface: 580.816	Positive charged surface: 350.946	Negative charged surface: 229.869	Volume: 322.875
Hydrophobic surface: 426.664	Hydrophilic surface: 154.152

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.