MMsINC Database Search


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

MMsINC code: MMs03042841

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1c2[nH]c(-c3ccccc3)c(c2c(cc1)C(O)=O)CCCCN

InChI:

InChI=1/C19H19ClN2O2/c20-15-10-9-14(19(23)24)16-13(8-4-5-11-21)17(22-18(15)16)12-6-2-1-3-7-12/h1-3,6-7,9-10,22H,4-5,8,11,21H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1782 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.90358	SlogP: 4.46787	Reactive groups: 0

Topological Properties
Globularity: 0.148282	Sterimol/B1: 2.83948	Sterimol/B2: 3.39147	Sterimol/B3: 3.63327
Sterimol/B4: 9.69389	Sterimol/L: 13.6032

Surface and Volume Properties
Accessible surface: 575.923	Positive charged surface: 336.402	Negative charged surface: 235.395	Volume: 321.5
Hydrophobic surface: 425.345	Hydrophilic surface: 150.578

Pharmacophoric Properties
Hydrogen bond donors: 4	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.