MMsINC Database Search


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MMsINC code: MMs00576139

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C1N(OC2C1C(=O)N(CC)C2=O)c1ccccc1

InChI:

InChI=1/C19H16Cl2N2O3/c1-2-22-18(24)15-16(13-9-8-11(20)10-14(13)21)23(26-17(15)19(22)25)12-6-4-3-5-7-12/h3-10,15-17H,2H2,1H3/t15-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.028 kcal/mol

Physical Properties
Molecular Weight: 391.254 g/mol	logS: -5.40165	SlogP: 3.9553	Reactive groups: 1

Topological Properties
Globularity: 0.155481	Sterimol/B1: 3.73799	Sterimol/B2: 4.40639	Sterimol/B3: 7.05821
Sterimol/B4: 7.19045	Sterimol/L: 13.4485

Surface and Volume Properties
Accessible surface: 582.928	Positive charged surface: 271.716	Negative charged surface: 311.212	Volume: 335.25
Hydrophobic surface: 486.178	Hydrophilic surface: 96.75

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

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.