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MMsINC code: MMs03148300

Type: Ionized
Formula: C₂₂H₂₅ClNO₂+

SMILES:

Clc1ccccc1COc1ccc2c(cccc2)c1C[NH2+]C(CO)(C)C

InChI:

InChI=1/C22H24ClNO2/c1-22(2,15-25)24-13-19-18-9-5-3-7-16(18)11-12-21(19)26-14-17-8-4-6-10-20(17)23/h3-12,24-25H,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8156 kcal/mol

Physical Properties
Molecular Weight: 370.9 g/mol	logS: -5.98332	SlogP: 4.4393	Reactive groups: 0

Topological Properties
Globularity: 0.103124	Sterimol/B1: 2.2766	Sterimol/B2: 3.79539	Sterimol/B3: 4.74518
Sterimol/B4: 8.58652	Sterimol/L: 16.2835

Surface and Volume Properties
Accessible surface: 602.603	Positive charged surface: 352.129	Negative charged surface: 239.936	Volume: 372.875
Hydrophobic surface: 517.53	Hydrophilic surface: 85.073

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

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:

MMs03148299
PUBCHEM-ZINC04657409