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MMsINC code: MMs02822665

Type: Ionized
Formula: C₂₀H₂₅ClNO+

SMILES:

Clc1cc2c(CCc3c(cccc3)C2(O)CCC[NH+](C)C)cc1

InChI:

InChI=1/C20H24ClNO/c1-22(2)13-5-12-20(23)18-7-4-3-6-15(18)8-9-16-10-11-17(21)14-19(16)20/h3-4,6-7,10-11,14,23H,5,8-9,12-13H2,1-2H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6968 kcal/mol

Physical Properties
Molecular Weight: 330.879 g/mol	logS: -4.78093	SlogP: 2.91064	Reactive groups: 0

Topological Properties
Globularity: 0.294358	Sterimol/B1: 4.1443	Sterimol/B2: 4.57972	Sterimol/B3: 4.94382
Sterimol/B4: 8.27101	Sterimol/L: 12.1999

Surface and Volume Properties
Accessible surface: 579.293	Positive charged surface: 387.716	Negative charged surface: 191.577	Volume: 339.625
Hydrophobic surface: 492.582	Hydrophilic surface: 86.711

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02822664
PUBCHEM-ZINC01843616