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MMsINC code: MMs00869386

Type: Neutral
Formula: C₂₅H₂₂ClNO₃

SMILES:

Clc1ccccc1C1=COc2c(ccc(O)c2CN(Cc2ccccc2)CC)C1=O

InChI:

InChI=1/C25H22ClNO3/c1-2-27(14-17-8-4-3-5-9-17)15-20-23(28)13-12-19-24(29)21(16-30-25(19)20)18-10-6-7-11-22(18)26/h3-13,16,28H,2,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.446 kcal/mol

Physical Properties
Molecular Weight: 419.908 g/mol	logS: -6.59818	SlogP: 6.2167	Reactive groups: 1

Topological Properties
Globularity: 0.0720839	Sterimol/B1: 2.14832	Sterimol/B2: 2.33827	Sterimol/B3: 5.56304
Sterimol/B4: 8.01868	Sterimol/L: 19.2563

Surface and Volume Properties
Accessible surface: 665.998	Positive charged surface: 368.351	Negative charged surface: 297.648	Volume: 399
Hydrophobic surface: 583.672	Hydrophilic surface: 82.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00869387
CHEMDIV-ZINC01913303