MMsINC Database Search


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MMsINC code: MMs01756476

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccccc1CCN(C(=O)C)C1CC(=O)N(C1=O)c1ccc(cc1)CC

InChI:

InChI=1/C22H23ClN2O3/c1-3-16-8-10-18(11-9-16)25-21(27)14-20(22(25)28)24(15(2)26)13-12-17-6-4-5-7-19(17)23/h4-11,20H,3,12-14H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.091 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -5.52579	SlogP: 3.62544	Reactive groups: 0

Topological Properties
Globularity: 0.0533915	Sterimol/B1: 2.399	Sterimol/B2: 3.88395	Sterimol/B3: 4.87888
Sterimol/B4: 5.87032	Sterimol/L: 20.2073

Surface and Volume Properties
Accessible surface: 650.628	Positive charged surface: 364.965	Negative charged surface: 285.663	Volume: 376.125
Hydrophobic surface: 545.616	Hydrophilic surface: 105.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.