MMsINC Database Search


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MMsINC code: MMs00670725

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1ccc(NC(=O)CCC)cc1NC(=O)c1cc(Cl)c(OC)cc1

InChI:

InChI=1/C18H18Cl2N2O3/c1-3-4-17(23)21-12-6-7-13(19)15(10-12)22-18(24)11-5-8-16(25-2)14(20)9-11/h5-10H,3-4H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8087 kcal/mol

Physical Properties
Molecular Weight: 381.259 g/mol	logS: -5.80027	SlogP: 4.9929	Reactive groups: 0

Topological Properties
Globularity: 0.013481	Sterimol/B1: 2.28275	Sterimol/B2: 2.93654	Sterimol/B3: 3.1615
Sterimol/B4: 8.06559	Sterimol/L: 20.8826

Surface and Volume Properties
Accessible surface: 631.762	Positive charged surface: 354.882	Negative charged surface: 276.88	Volume: 336.875
Hydrophobic surface: 530.038	Hydrophilic surface: 101.724

Pharmacophoric Properties
Hydrogen bond donors: 2	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.