MMsINC Database Search


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

MMsINC code: MMs00277879

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)CC(=O)NCCCN1CCOCC1

InChI:

InChI=1/C15H21ClN2O2/c16-14-4-2-13(3-5-14)12-15(19)17-6-1-7-18-8-10-20-11-9-18/h2-5H,1,6-12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6849 kcal/mol

Physical Properties
Molecular Weight: 296.798 g/mol	logS: -2.71791	SlogP: 1.72097	Reactive groups: 0

Topological Properties
Globularity: 0.0399985	Sterimol/B1: 2.78969	Sterimol/B2: 2.92225	Sterimol/B3: 4.13145
Sterimol/B4: 4.79316	Sterimol/L: 19.3234

Surface and Volume Properties
Accessible surface: 571.013	Positive charged surface: 401.446	Negative charged surface: 169.567	Volume: 286
Hydrophobic surface: 510.847	Hydrophilic surface: 60.166

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00277880
ASINEX-ZINC02773591