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MMsINC code: MMs00869378

Type: Neutral
Formula: C₂₅H₂₁Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C1=COc2c(ccc(O)c2CN(Cc2ccccc2)CC)C1=O

InChI:

InChI=1/C25H21Cl2NO3/c1-2-28(13-16-6-4-3-5-7-16)14-20-23(29)11-10-19-24(30)21(15-31-25(19)20)18-9-8-17(26)12-22(18)27/h3-12,15,29H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.698 kcal/mol

Physical Properties
Molecular Weight: 454.353 g/mol	logS: -7.33247	SlogP: 6.8701	Reactive groups: 1

Topological Properties
Globularity: 0.0863109	Sterimol/B1: 3.46351	Sterimol/B2: 4.76363	Sterimol/B3: 4.83245
Sterimol/B4: 8.09775	Sterimol/L: 17.7843

Surface and Volume Properties
Accessible surface: 685.302	Positive charged surface: 337.591	Negative charged surface: 347.711	Volume: 412.5
Hydrophobic surface: 606.823	Hydrophilic surface: 78.479

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: 0

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Ions/Tautomers related molecules

MMs00869379
CHEMDIV-ZINC01913281