MMsINC Database Search


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MMsINC code: MMs00192951

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(NC(=O)c2cc(Cl)c(OC)cc2)ccc1N1CCOCC1

InChI:

InChI=1/C18H18Cl2N2O3/c1-24-17-5-2-12(10-15(17)20)18(23)21-13-3-4-16(14(19)11-13)22-6-8-25-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.079 kcal/mol

Physical Properties
Molecular Weight: 381.259 g/mol	logS: -5.09272	SlogP: 4.0909	Reactive groups: 0

Topological Properties
Globularity: 0.0294532	Sterimol/B1: 3.5123	Sterimol/B2: 3.60657	Sterimol/B3: 3.97659
Sterimol/B4: 5.61298	Sterimol/L: 19.7427

Surface and Volume Properties
Accessible surface: 613.373	Positive charged surface: 372.664	Negative charged surface: 240.709	Volume: 332.625
Hydrophobic surface: 546.051	Hydrophilic surface: 67.322

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.