MMsINC Database Search


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

MMsINC code: MMs01030785

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)CNCc1c2c(n(CC)c1C(O)=O)cccc2

InChI:

InChI=1/C19H19ClN2O2/c1-2-22-17-6-4-3-5-15(17)16(18(22)19(23)24)12-21-11-13-7-9-14(20)10-8-13/h3-10,21H,2,11-12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3057 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.26101	SlogP: 5.1018	Reactive groups: 0

Topological Properties
Globularity: 0.0884898	Sterimol/B1: 3.80857	Sterimol/B2: 3.95693	Sterimol/B3: 4.42512
Sterimol/B4: 7.71271	Sterimol/L: 16.554

Surface and Volume Properties
Accessible surface: 597.847	Positive charged surface: 332.44	Negative charged surface: 260.274	Volume: 326.375
Hydrophobic surface: 478.859	Hydrophilic surface: 118.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.