MMsINC Database Search


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MMsINC code: MMs00200934

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂

SMILES:

Clc1ccccc1C(NC(=O)C)c1cc(Cl)c2c(nccc2)c1O

InChI:

InChI=1/C18H14Cl2N2O2/c1-10(23)22-16(11-5-2-3-7-14(11)19)13-9-15(20)12-6-4-8-21-17(12)18(13)24/h2-9,16,24H,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.789 kcal/mol

Physical Properties
Molecular Weight: 361.228 g/mol	logS: -5.00144	SlogP: 4.5682	Reactive groups: 0

Topological Properties
Globularity: 0.177005	Sterimol/B1: 2.36877	Sterimol/B2: 4.32214	Sterimol/B3: 4.72301
Sterimol/B4: 9.53277	Sterimol/L: 13.7925

Surface and Volume Properties
Accessible surface: 557.818	Positive charged surface: 272.643	Negative charged surface: 281.017	Volume: 313.5
Hydrophobic surface: 465.264	Hydrophilic surface: 92.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.