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MMsINC code: MMs01420343

Type: Ionized
Formula: C₂₂H₂₅ClNO₂+

SMILES:

Clc1ccccc1COCC(O)C[NH2+]C(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/p+1/t16-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0792 kcal/mol

Physical Properties
Molecular Weight: 370.9 g/mol	logS: -5.74837	SlogP: 4.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0382432	Sterimol/B1: 2.11754	Sterimol/B2: 2.22669	Sterimol/B3: 5.35596
Sterimol/B4: 6.7862	Sterimol/L: 21.1939

Surface and Volume Properties
Accessible surface: 680.841	Positive charged surface: 396.24	Negative charged surface: 275.185	Volume: 371.5
Hydrophobic surface: 615.421	Hydrophilic surface: 65.42

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs01420342
ENAMINE-ZINC03401591