MMsINC Database Search


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MMsINC code: MMs02786091

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O

SMILES:

Clc1ccccc1C(O)c1nc2c(n1Cc1ccc(Cl)cc1)cccc2

InChI:

InChI=1/C21H16Cl2N2O/c22-15-11-9-14(10-12-15)13-25-19-8-4-3-7-18(19)24-21(25)20(26)16-5-1-2-6-17(16)23/h1-12,20,26H,13H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8066 kcal/mol

Physical Properties
Molecular Weight: 383.278 g/mol	logS: -6.30581	SlogP: 5.835	Reactive groups: 0

Topological Properties
Globularity: 0.157367	Sterimol/B1: 2.74283	Sterimol/B2: 5.36738	Sterimol/B3: 5.5822
Sterimol/B4: 7.41014	Sterimol/L: 14.8935

Surface and Volume Properties
Accessible surface: 593.729	Positive charged surface: 265.657	Negative charged surface: 328.072	Volume: 350.375
Hydrophobic surface: 550.397	Hydrophilic surface: 43.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.