MMsINC Database Search


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

MMsINC code: MMs00805064

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2ccc(OCC=C)cc2)ccc1

InChI:

InChI=1/C20H21ClN2O2/c1-2-14-25-19-8-6-16(7-9-19)20(24)23-12-10-22(11-13-23)18-5-3-4-17(21)15-18/h2-9,15H,1,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.713 kcal/mol

Physical Properties
Molecular Weight: 356.853 g/mol	logS: -4.57651	SlogP: 3.8672	Reactive groups: 0

Topological Properties
Globularity: 0.056048	Sterimol/B1: 3.34762	Sterimol/B2: 3.66831	Sterimol/B3: 4.26584
Sterimol/B4: 6.99357	Sterimol/L: 19.8408

Surface and Volume Properties
Accessible surface: 623.918	Positive charged surface: 354.869	Negative charged surface: 269.049	Volume: 339.75
Hydrophobic surface: 511.463	Hydrophilic surface: 112.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.