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MMsINC code: MMs02847932

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCCCCCc1onc(c1)C)-c1occn1

InChI:

InChI=1/C18H18Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h6,8-11H,2-5,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4562 kcal/mol

Physical Properties
Molecular Weight: 381.259 g/mol	logS: -5.95137	SlogP: 5.73659	Reactive groups: 0

Topological Properties
Globularity: 0.0189307	Sterimol/B1: 2.69202	Sterimol/B2: 3.79426	Sterimol/B3: 4.00754
Sterimol/B4: 5.47113	Sterimol/L: 22.3971

Surface and Volume Properties
Accessible surface: 657.663	Positive charged surface: 357.812	Negative charged surface: 299.85	Volume: 339.625
Hydrophobic surface: 594.42	Hydrophilic surface: 63.243

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.