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MMsINC code: MMs03412850

Type: Neutral
Formula: C₂₀H₂₀Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(\C=C/C(=O)Nc2ccccc2N2CCOCC2)c1OC

InChI:

InChI=1/C20H20Cl2N2O3/c1-26-20-14(12-15(21)13-16(20)22)6-7-19(25)23-17-4-2-3-5-18(17)24-8-10-27-11-9-24/h2-7,12-13H,8-11H2,1H3,(H,23,25)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.297 kcal/mol

Physical Properties
Molecular Weight: 407.297 g/mol	logS: -5.59854	SlogP: 4.4905	Reactive groups: 0

Topological Properties
Globularity: 0.100484	Sterimol/B1: 2.49008	Sterimol/B2: 2.50943	Sterimol/B3: 6.32459
Sterimol/B4: 7.32977	Sterimol/L: 16.1988

Surface and Volume Properties
Accessible surface: 651.487	Positive charged surface: 393.506	Negative charged surface: 257.981	Volume: 364
Hydrophobic surface: 605.211	Hydrophilic surface: 46.276

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.