MMsINC Database Search


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

MMsINC code: MMs00575351

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1ccccc1OCC(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C20H21ClN2O3/c21-17-6-2-3-7-18(17)26-14-19(24)22-16-10-8-15(9-11-16)20(25)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.414 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.96027	SlogP: 3.9836	Reactive groups: 0

Topological Properties
Globularity: 0.0230683	Sterimol/B1: 3.00188	Sterimol/B2: 3.43557	Sterimol/B3: 4.41676
Sterimol/B4: 5.7658	Sterimol/L: 20.2655

Surface and Volume Properties
Accessible surface: 644.697	Positive charged surface: 385.183	Negative charged surface: 259.514	Volume: 346.75
Hydrophobic surface: 563.677	Hydrophilic surface: 81.02

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.