MMsINC Database Search


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MMsINC code: MMs02891352

Type: Neutral
Formula: C₂₂H₁₈Cl₂N₂O₃

SMILES:

Clc1ccc(cc1)COc1cc(ccc1)\C=N\NC(=O)COc1ccc(Cl)cc1

InChI:

InChI=1/C22H18Cl2N2O3/c23-18-6-4-16(5-7-18)14-28-21-3-1-2-17(12-21)13-25-26-22(27)15-29-20-10-8-19(24)9-11-20/h1-13H,14-15H2,(H,26,27)/b25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.542 kcal/mol

Physical Properties
Molecular Weight: 429.303 g/mol	logS: -6.90183	SlogP: 5.3679	Reactive groups: 0

Topological Properties
Globularity: 0.0133822	Sterimol/B1: 2.56427	Sterimol/B2: 3.61656	Sterimol/B3: 3.621
Sterimol/B4: 7.57034	Sterimol/L: 26.2537

Surface and Volume Properties
Accessible surface: 737.769	Positive charged surface: 355.763	Negative charged surface: 382.006	Volume: 386.125
Hydrophobic surface: 638.3	Hydrophilic surface: 99.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.