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MMsINC code: MMs03065608

Type: Ionized
Formula: C₂₀H₂₂ClN₂O₂+

SMILES:

Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cccc(OC)c1OCC

InChI:

InChI=1/C20H21ClN2O2/c1-3-25-20-14(5-4-6-17(20)24-2)18-19-13(9-10-22-18)15-11-12(21)7-8-16(15)23-19/h4-8,11,18,22-23H,3,9-10H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2748 kcal/mol

Physical Properties
Molecular Weight: 357.861 g/mol	logS: -4.65784	SlogP: 3.53297	Reactive groups: 0

Topological Properties
Globularity: 0.16499	Sterimol/B1: 2.41314	Sterimol/B2: 2.41609	Sterimol/B3: 6.3905
Sterimol/B4: 7.43851	Sterimol/L: 17.7532

Surface and Volume Properties
Accessible surface: 612.998	Positive charged surface: 412.54	Negative charged surface: 195.731	Volume: 346.75
Hydrophobic surface: 535.639	Hydrophilic surface: 77.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03065607
PUBCHEM-ZINC03738970