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MMsINC code: MMs03065056

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1cc(C2[NH2+]CCc3c2[nH]c2c3cccc2)c(OCC)c(c1)C

InChI:

InChI=1/C20H21ClN2O/c1-3-24-20-12(2)10-13(21)11-16(20)18-19-15(8-9-22-18)14-6-4-5-7-17(14)23-19/h4-7,10-11,18,22-23H,3,8-9H2,1-2H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2847 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -4.76793	SlogP: 3.83279	Reactive groups: 0

Topological Properties
Globularity: 0.200322	Sterimol/B1: 2.40079	Sterimol/B2: 2.56822	Sterimol/B3: 6.3911
Sterimol/B4: 8.47192	Sterimol/L: 15.3316

Surface and Volume Properties
Accessible surface: 593.844	Positive charged surface: 365.564	Negative charged surface: 222.798	Volume: 336.25
Hydrophobic surface: 519.16	Hydrophilic surface: 74.684

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:

MMs03065055
PUBCHEM-ZINC03738012