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MMsINC code: MMs03115934

Type: Ionized
Formula: C₂₀H₂₂ClN₂O+

SMILES:

Clc1cc2c3c([nH]c2cc1)C([NH2+]CCc1ccc(O)cc1)CCC3

InChI:

InChI=1/C20H21ClN2O/c21-14-6-9-18-17(12-14)16-2-1-3-19(20(16)23-18)22-11-10-13-4-7-15(24)8-5-13/h4-9,12,19,22-24H,1-3,10-11H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4882 kcal/mol

Physical Properties
Molecular Weight: 341.862 g/mol	logS: -4.33293	SlogP: 3.80584	Reactive groups: 0

Topological Properties
Globularity: 0.0366867	Sterimol/B1: 2.91624	Sterimol/B2: 3.50422	Sterimol/B3: 3.80207
Sterimol/B4: 6.75762	Sterimol/L: 20.1072

Surface and Volume Properties
Accessible surface: 613.246	Positive charged surface: 368.655	Negative charged surface: 239.671	Volume: 334.375
Hydrophobic surface: 523.111	Hydrophilic surface: 90.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03115933
PUBCHEM-ZINC04350548