MMsINC Database Search


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

MMsINC code: MMs00287764

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1ccccc1\C=N\NC(=O)CCCC

InChI:

InChI=1/C19H21ClN2O2/c1-2-3-8-19(23)22-21-13-16-6-4-5-7-18(16)24-14-15-9-11-17(20)12-10-15/h4-7,9-13H,2-3,8,14H2,1H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.422 kcal/mol

Physical Properties
Molecular Weight: 344.842 g/mol	logS: -5.56239	SlogP: 4.8257	Reactive groups: 0

Topological Properties
Globularity: 0.0489202	Sterimol/B1: 3.61165	Sterimol/B2: 3.62836	Sterimol/B3: 4.68626
Sterimol/B4: 7.1955	Sterimol/L: 17.1305

Surface and Volume Properties
Accessible surface: 617.438	Positive charged surface: 391.014	Negative charged surface: 226.424	Volume: 339.875
Hydrophobic surface: 533.045	Hydrophilic surface: 84.393

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: no related molecules available.