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MMsINC code: MMs02045836

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)C=1C(Oc2c(ccc(O)c2CN2CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.376 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -5.16941	SlogP: 3.9091	Reactive groups: 0

Topological Properties
Globularity: 0.0949303	Sterimol/B1: 2.73965	Sterimol/B2: 4.23947	Sterimol/B3: 4.63249
Sterimol/B4: 7.16553	Sterimol/L: 17.1791

Surface and Volume Properties
Accessible surface: 634.725	Positive charged surface: 409.103	Negative charged surface: 225.622	Volume: 372
Hydrophobic surface: 552.788	Hydrophilic surface: 81.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02045837
IFLAB-ZINC04353888