MMsINC Database Search


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MMsINC code: MMs01831992

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂

SMILES:

ClC(Cl)=CCc1c(nc2c(cccc2)c1Nc1ccccc1)C

InChI:

InChI=1/C19H16Cl2N2/c1-13-15(11-12-18(20)21)19(23-14-7-3-2-4-8-14)16-9-5-6-10-17(16)22-13/h2-10,12H,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3926 kcal/mol

Physical Properties
Molecular Weight: 343.257 g/mol	logS: -6.10005	SlogP: 6.25719	Reactive groups: 0

Topological Properties
Globularity: 0.17979	Sterimol/B1: 2.00952	Sterimol/B2: 3.87302	Sterimol/B3: 3.97951
Sterimol/B4: 8.91586	Sterimol/L: 12.4446

Surface and Volume Properties
Accessible surface: 526.227	Positive charged surface: 273.039	Negative charged surface: 250.656	Volume: 320.125
Hydrophobic surface: 485.643	Hydrophilic surface: 40.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.