MMsINC Database Search


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MMsINC code: MMs01819136

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)-c1nc(Oc2ccc(cc2)C)c2c(n1)cccc2

InChI:

InChI=1/C21H14Cl2N2O/c1-13-6-9-15(10-7-13)26-21-16-4-2-3-5-19(16)24-20(25-21)14-8-11-17(22)18(23)12-14/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8372 kcal/mol

Physical Properties
Molecular Weight: 381.262 g/mol	logS: -8.85655	SlogP: 6.70432	Reactive groups: 0

Topological Properties
Globularity: 0.0575151	Sterimol/B1: 3.43693	Sterimol/B2: 3.7651	Sterimol/B3: 4.96767
Sterimol/B4: 9.42219	Sterimol/L: 15.0694

Surface and Volume Properties
Accessible surface: 618.07	Positive charged surface: 282.798	Negative charged surface: 325.314	Volume: 341.25
Hydrophobic surface: 590.235	Hydrophilic surface: 27.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.