MMsINC Database Search


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MMsINC code: MMs01132922

Type: Neutral
Formula: C₂₂H₂₃ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NC(C)C)-c1ccccc1C

InChI:

InChI=1/C22H23ClN2O/c1-14(2)24-22(26)19-13-21(17-9-11-18(23)12-10-17)25(16(19)4)20-8-6-5-7-15(20)3/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)=102.799 kcal/mol

Physical Properties
Molecular Weight: 366.892 g/mol	logS: -5.94985	SlogP: 5.55274	Reactive groups: 0

Topological Properties
Globularity: 0.0990403	Sterimol/B1: 2.20169	Sterimol/B2: 3.51025	Sterimol/B3: 6.16094
Sterimol/B4: 8.52293	Sterimol/L: 15.6544

Surface and Volume Properties
Accessible surface: 625.955	Positive charged surface: 347.275	Negative charged surface: 278.68	Volume: 364.5
Hydrophobic surface: 552.851	Hydrophilic surface: 73.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.