MMsINC Database Search


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MMsINC code: MMs00253546

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(\N=C/2\NC(Cc3cc(OC)c(OC)cc\23)(C)C)cc(Cl)c1

InChI:

InChI=1/C19H20Cl2N2O2/c1-19(2)10-11-5-16(24-3)17(25-4)9-15(11)18(23-19)22-14-7-12(20)6-13(21)8-14/h5-9H,10H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6128 kcal/mol

Physical Properties
Molecular Weight: 379.287 g/mol	logS: -5.85727	SlogP: 5.01317	Reactive groups: 0

Topological Properties
Globularity: 0.0734818	Sterimol/B1: 2.37555	Sterimol/B2: 3.06597	Sterimol/B3: 4.51327
Sterimol/B4: 9.70242	Sterimol/L: 16.2801

Surface and Volume Properties
Accessible surface: 612.985	Positive charged surface: 361.47	Negative charged surface: 251.514	Volume: 346.5
Hydrophobic surface: 542.71	Hydrophilic surface: 70.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.