MMsINC Database Search


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MMsINC code: MMs01756477

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.558 kcal/mol

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

Topological Properties
Globularity: 0.103446	Sterimol/B1: 2.34121	Sterimol/B2: 6.05073	Sterimol/B3: 6.32688
Sterimol/B4: 6.80935	Sterimol/L: 15.6379

Surface and Volume Properties
Accessible surface: 645.077	Positive charged surface: 337.323	Negative charged surface: 307.755	Volume: 378.625
Hydrophobic surface: 530.43	Hydrophilic surface: 114.647

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.