MMsINC Database Search


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MMsINC code: MMs01819425

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1-c1nc(Oc2ccccc2C)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0955 kcal/mol

Physical Properties
Molecular Weight: 381.262 g/mol	logS: -8.5431	SlogP: 6.70432	Reactive groups: 0

Topological Properties
Globularity: 0.143625	Sterimol/B1: 2.28396	Sterimol/B2: 2.48488	Sterimol/B3: 6.11432
Sterimol/B4: 10.2271	Sterimol/L: 13.8548

Surface and Volume Properties
Accessible surface: 595.989	Positive charged surface: 271.137	Negative charged surface: 315.542	Volume: 341.75
Hydrophobic surface: 574.004	Hydrophilic surface: 21.985

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.