MMsINC Database Search


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MMsINC code: MMs00556960

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1NC1=NC(Cc2c1cc(OC)c(OC)c2)(C)C

InChI:

InChI=1/C19H20Cl2N2O2/c1-19(2)10-11-7-16(24-3)17(25-4)9-13(11)18(23-19)22-15-6-5-12(20)8-14(15)21/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)=115.61 kcal/mol

Physical Properties
Molecular Weight: 379.287 g/mol	logS: -5.85727	SlogP: 5.20397	Reactive groups: 0

Topological Properties
Globularity: 0.07298	Sterimol/B1: 2.37555	Sterimol/B2: 3.35048	Sterimol/B3: 4.03674
Sterimol/B4: 9.82553	Sterimol/L: 17.617

Surface and Volume Properties
Accessible surface: 610.366	Positive charged surface: 365.635	Negative charged surface: 244.731	Volume: 346.25
Hydrophobic surface: 547.891	Hydrophilic surface: 62.475

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.