MMsINC Database Search


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MMsINC code: MMs00694160

Type: Ionized
Formula: C₂₃H₂₄ClN₂O₂+

SMILES:

Clc1ccc(OCC(=O)N2CC[NH+](CC2)Cc2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C23H23ClN2O2/c24-20-8-10-21(11-9-20)28-17-23(27)26-14-12-25(13-15-26)16-19-6-3-5-18-4-1-2-7-22(18)19/h1-11H,12-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.625 kcal/mol

Physical Properties
Molecular Weight: 395.91 g/mol	logS: -5.90425	SlogP: 3.0657	Reactive groups: 0

Topological Properties
Globularity: 0.0684528	Sterimol/B1: 2.35684	Sterimol/B2: 5.02383	Sterimol/B3: 5.17758
Sterimol/B4: 6.39267	Sterimol/L: 19.664

Surface and Volume Properties
Accessible surface: 678.609	Positive charged surface: 391.784	Negative charged surface: 278.402	Volume: 387
Hydrophobic surface: 618.86	Hydrophilic surface: 59.749

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

search links for this molecule:

Parent related molecule:

MMs00694159
CHEMBRIDGE-ZINC01456064