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MMsINC code: MMs01806747

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂+

SMILES:

Clc1cc2c(OC(=O)C=C2CN2CC[NH+](CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C21H21ClN2O2/c22-18-6-7-20-19(13-18)17(12-21(25)26-20)15-24-10-8-23(9-11-24)14-16-4-2-1-3-5-16/h1-7,12-13H,8-11,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1349 kcal/mol

Physical Properties
Molecular Weight: 369.872 g/mol	logS: -5.20301	SlogP: 2.3095	Reactive groups: 0

Topological Properties
Globularity: 0.168642	Sterimol/B1: 3.85126	Sterimol/B2: 4.03062	Sterimol/B3: 5.03623
Sterimol/B4: 6.75165	Sterimol/L: 15.8131

Surface and Volume Properties
Accessible surface: 625.662	Positive charged surface: 374.103	Negative charged surface: 251.559	Volume: 357.375
Hydrophobic surface: 533.92	Hydrophilic surface: 91.742

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01806746
IBS-ZINC02219598