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MMsINC code: MMs01420342

Type: Neutral
Formula: C₂₂H₂₄ClNO₂

SMILES:

Clc1ccccc1COCC(O)CNC(C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H24ClNO2/c1-16(18-11-10-17-6-2-3-7-19(17)12-18)24-13-21(25)15-26-14-20-8-4-5-9-22(20)23/h2-12,16,21,24-25H,13-15H2,1H3/t16-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2617 kcal/mol

Physical Properties
Molecular Weight: 369.892 g/mol	logS: -5.77276	SlogP: 5.0834	Reactive groups: 0

Topological Properties
Globularity: 0.0481648	Sterimol/B1: 2.14757	Sterimol/B2: 2.43045	Sterimol/B3: 5.36696
Sterimol/B4: 7.10011	Sterimol/L: 20.9233

Surface and Volume Properties
Accessible surface: 678.682	Positive charged surface: 383.545	Negative charged surface: 284.88	Volume: 366.5
Hydrophobic surface: 602.122	Hydrophilic surface: 76.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01420343
ENAMINE-ZINC03401591