MMsINC Database Search


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MMsINC code: MMs01018139

Type: Neutral
Formula: C₂₂H₁₆Cl₂N₂O

SMILES:

Clc1ccccc1CN1c2c(cc(Cl)cc2)C(=NCC1=O)c1ccccc1

InChI:

InChI=1/C22H16Cl2N2O/c23-17-10-11-20-18(12-17)22(15-6-2-1-3-7-15)25-13-21(27)26(20)14-16-8-4-5-9-19(16)24/h1-12H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.398 kcal/mol

Physical Properties
Molecular Weight: 395.289 g/mol	logS: -7.03388	SlogP: 5.644	Reactive groups: 0

Topological Properties
Globularity: 0.460641	Sterimol/B1: 4.07717	Sterimol/B2: 4.63785	Sterimol/B3: 5.9446
Sterimol/B4: 7.52299	Sterimol/L: 11.8667

Surface and Volume Properties
Accessible surface: 585.847	Positive charged surface: 289.892	Negative charged surface: 295.955	Volume: 355.25
Hydrophobic surface: 549.936	Hydrophilic surface: 35.911

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.