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MMsINC code: MMs02045837

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₃+

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(ccc(O)c2C[NH+]2CCN(CC2)C)C=1C)=O

InChI:

InChI=1/C22H23ClN2O3/c1-14-17-7-8-19(26)18(13-25-11-9-24(2)10-12-25)21(17)28-22(27)20(14)15-3-5-16(23)6-4-15/h3-8,26H,9-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4735 kcal/mol

Physical Properties
Molecular Weight: 399.898 g/mol	logS: -5.14502	SlogP: 2.492	Reactive groups: 0

Topological Properties
Globularity: 0.0607225	Sterimol/B1: 3.30803	Sterimol/B2: 3.46485	Sterimol/B3: 4.32375
Sterimol/B4: 6.37361	Sterimol/L: 20.5209

Surface and Volume Properties
Accessible surface: 666.002	Positive charged surface: 454.639	Negative charged surface: 211.363	Volume: 379.125
Hydrophobic surface: 569.542	Hydrophilic surface: 96.46

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02045836
IFLAB-ZINC04353888