MMsINC Database Search


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MMsINC code: MMs00669232

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc2nc(oc12)-c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C21H14Cl2N2O3/c1-27-16-4-2-3-13(9-16)20(26)24-15-7-5-12(6-8-15)21-25-18-11-14(22)10-17(23)19(18)28-21/h2-11H,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.429 kcal/mol

Physical Properties
Molecular Weight: 413.26 g/mol	logS: -8.1895	SlogP: 6.0625	Reactive groups: 0

Topological Properties
Globularity: 0.00740223	Sterimol/B1: 2.51588	Sterimol/B2: 2.92503	Sterimol/B3: 3.11133
Sterimol/B4: 6.04943	Sterimol/L: 22.1361

Surface and Volume Properties
Accessible surface: 663.293	Positive charged surface: 326.075	Negative charged surface: 337.218	Volume: 353.25
Hydrophobic surface: 579.37	Hydrophilic surface: 83.923

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.