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MMsINC code: MMs03067007

Type: Ionized
Formula: C₂₀H₂₂ClN₂O₂+

SMILES:

Clc1ccc2c([nH]c(-c3cc4OCOc4cc3)c2CCCC[NH3+])c1C

InChI:

InChI=1/C20H21ClN2O2/c1-12-16(21)7-6-15-14(4-2-3-9-22)20(23-19(12)15)13-5-8-17-18(10-13)25-11-24-17/h5-8,10,23H,2-4,9,11,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5727 kcal/mol

Physical Properties
Molecular Weight: 357.861 g/mol	logS: -5.02536	SlogP: 4.08999	Reactive groups: 0

Topological Properties
Globularity: 0.11232	Sterimol/B1: 2.64804	Sterimol/B2: 5.00619	Sterimol/B3: 5.53415
Sterimol/B4: 7.53406	Sterimol/L: 14.8519

Surface and Volume Properties
Accessible surface: 626.538	Positive charged surface: 420.669	Negative charged surface: 200.993	Volume: 341.625
Hydrophobic surface: 479.489	Hydrophilic surface: 147.049

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

search links for this molecule:

Parent related molecule:

MMs03067006
PUBCHEM-ZINC03741611