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MMsINC code: MMs00570194

Type: Ionized
Formula: C₂₂H₂₆ClN₂O₃+

SMILES:

Clc1ccc(NC(=O)C[NH+]2CCC(CC2)(C(OCC)=O)c2ccccc2)cc1

InChI:

InChI=1/C22H25ClN2O3/c1-2-28-21(27)22(17-6-4-3-5-7-17)12-14-25(15-13-22)16-20(26)24-19-10-8-18(23)9-11-19/h3-11H,2,12-16H2,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.914 kcal/mol

Physical Properties
Molecular Weight: 401.914 g/mol	logS: -5.06101	SlogP: 2.4583	Reactive groups: 0

Topological Properties
Globularity: 0.10537	Sterimol/B1: 2.49736	Sterimol/B2: 3.19948	Sterimol/B3: 5.61787
Sterimol/B4: 9.22547	Sterimol/L: 19.5175

Surface and Volume Properties
Accessible surface: 687.592	Positive charged surface: 412.365	Negative charged surface: 275.227	Volume: 389.375
Hydrophobic surface: 585.836	Hydrophilic surface: 101.756

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

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Parent related molecule:

MMs00570193
CHEMBLOCK-ZINC04694364