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MMsINC code: MMs00727872

Type: Ionized
Formula: C₂₄H₂₄ClN₂O₃+

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)c(Oc2ccccc2)cc1

InChI:

InChI=1/C24H23ClN2O3/c25-20-10-11-23(30-21-4-2-1-3-5-21)22(16-20)26-24(28)19-8-6-18(7-9-19)17-27-12-14-29-15-13-27/h1-11,16H,12-15,17H2,(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.663 kcal/mol

Physical Properties
Molecular Weight: 423.92 g/mol	logS: -6.01041	SlogP: 4.0661	Reactive groups: 0

Topological Properties
Globularity: 0.0634205	Sterimol/B1: 2.48083	Sterimol/B2: 3.4104	Sterimol/B3: 4.60709
Sterimol/B4: 10.4785	Sterimol/L: 18.2321

Surface and Volume Properties
Accessible surface: 727.158	Positive charged surface: 439.833	Negative charged surface: 287.325	Volume: 407.75
Hydrophobic surface: 660.38	Hydrophilic surface: 66.778

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:

MMs00727871
CHEMBRIDGE-ZINC02858114