MMsINC Database Search


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MMsINC code: MMs00162753

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃

SMILES:

Clc1cc(ccc1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H23ClN2O3/c1-2-27-19-8-6-18(7-9-19)23-20(25)15-10-12-24(13-11-15)21(26)16-4-3-5-17(22)14-16/h3-9,14-15H,2,10-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6657 kcal/mol

Physical Properties
Molecular Weight: 386.879 g/mol	logS: -4.84219	SlogP: 4.2296	Reactive groups: 0

Topological Properties
Globularity: 0.0598477	Sterimol/B1: 3.39979	Sterimol/B2: 4.21552	Sterimol/B3: 5.02766
Sterimol/B4: 5.95216	Sterimol/L: 19.6996

Surface and Volume Properties
Accessible surface: 669.41	Positive charged surface: 399.594	Negative charged surface: 269.816	Volume: 363.25
Hydrophobic surface: 573.782	Hydrophilic surface: 95.628

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

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Ions/Tautomers related molecules: no related molecules available.