MMsINC Database Search


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MMsINC code: MMs01060165

Type: Neutral
Formula: C₂₂H₂₅ClN₂O

SMILES:

Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCCC)c(C)c1C

InChI:

InChI=1/C22H25ClN2O/c1-4-5-12-24-22(26)18-8-11-21-20(13-18)15(2)16(3)25(21)14-17-6-9-19(23)10-7-17/h6-11,13H,4-5,12,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4437 kcal/mol

Physical Properties
Molecular Weight: 368.908 g/mol	logS: -5.73517	SlogP: 5.75614	Reactive groups: 0

Topological Properties
Globularity: 0.043796	Sterimol/B1: 3.63886	Sterimol/B2: 4.69414	Sterimol/B3: 5.25993
Sterimol/B4: 7.40186	Sterimol/L: 18.7831

Surface and Volume Properties
Accessible surface: 667.19	Positive charged surface: 382.771	Negative charged surface: 279.088	Volume: 371.75
Hydrophobic surface: 584.273	Hydrophilic surface: 82.917

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.