MMsINC Database Search


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

MMsINC code: MMs02921209

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(OC(C(=O)NC(C)c2ccncc2)(C)C)cc1

InChI:

InChI=1/C17H19ClN2O2/c1-12(13-8-10-19-11-9-13)20-16(21)17(2,3)22-15-6-4-14(18)5-7-15/h4-12H,1-3H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.746 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -3.83351	SlogP: 3.8653	Reactive groups: 0

Topological Properties
Globularity: 0.101065	Sterimol/B1: 2.75325	Sterimol/B2: 3.0928	Sterimol/B3: 4.05818
Sterimol/B4: 7.27175	Sterimol/L: 15.5486

Surface and Volume Properties
Accessible surface: 553.862	Positive charged surface: 318.021	Negative charged surface: 235.841	Volume: 302.75
Hydrophobic surface: 457.742	Hydrophilic surface: 96.12

Pharmacophoric Properties
Hydrogen bond donors: 1	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.