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MMsINC code: MMs03711395

Type: Neutral
Formula: C₂₂H₂₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1CCN(Cc1ccccc1OC)C(=O)CCCCCN

InChI:

InChI=1/C22H28Cl2N2O2/c1-28-21-8-5-4-7-18(21)16-26(22(27)9-3-2-6-13-25)14-12-17-10-11-19(23)15-20(17)24/h4-5,7-8,10-11,15H,2-3,6,9,12-14,16,25H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4754 kcal/mol

Physical Properties
Molecular Weight: 423.384 g/mol	logS: -4.95194	SlogP: 5.35877	Reactive groups: 0

Topological Properties
Globularity: 0.0629137	Sterimol/B1: 2.43187	Sterimol/B2: 4.06072	Sterimol/B3: 4.95993
Sterimol/B4: 8.59348	Sterimol/L: 19.9729

Surface and Volume Properties
Accessible surface: 699.433	Positive charged surface: 430.355	Negative charged surface: 269.078	Volume: 407
Hydrophobic surface: 606.927	Hydrophilic surface: 92.506

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

MMs03711396
PUBCHEM-ZINC06407825