MMsINC Database Search


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MMsINC code: MMs01137402

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C)C)-c1cc(OC)ccc1

InChI:

InChI=1/C22H23ClN2O2/c1-14(2)24-22(26)20-13-21(16-8-10-17(23)11-9-16)25(15(20)3)18-6-5-7-19(12-18)27-4/h5-14H,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.424 kcal/mol

Physical Properties
Molecular Weight: 382.891 g/mol	logS: -5.83976	SlogP: 5.25292	Reactive groups: 0

Topological Properties
Globularity: 0.0611555	Sterimol/B1: 2.26792	Sterimol/B2: 3.2628	Sterimol/B3: 4.24967
Sterimol/B4: 10.6148	Sterimol/L: 16.8417

Surface and Volume Properties
Accessible surface: 661.437	Positive charged surface: 391.867	Negative charged surface: 269.569	Volume: 374
Hydrophobic surface: 572.737	Hydrophilic surface: 88.7

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.