MMsINC Database Search


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MMsINC code: MMs00861305

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(NC(=O)c2cc(nc3c2cccc3)-c2oc(cc2)C)ccc1Cl

InChI:

InChI=1/C21H14Cl2N2O2/c1-12-6-9-20(27-12)19-11-15(14-4-2-3-5-18(14)25-19)21(26)24-13-7-8-16(22)17(23)10-13/h2-11H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6026 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -7.68801	SlogP: 6.36232	Reactive groups: 0

Topological Properties
Globularity: 0.0201557	Sterimol/B1: 2.0191	Sterimol/B2: 3.07414	Sterimol/B3: 3.34631
Sterimol/B4: 11.4862	Sterimol/L: 17.4361

Surface and Volume Properties
Accessible surface: 643.286	Positive charged surface: 287.111	Negative charged surface: 350.706	Volume: 348.625
Hydrophobic surface: 589.942	Hydrophilic surface: 53.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.