MMsINC Database Search


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MMsINC code: MMs00689712

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)N\N=C(\Cc1ccccc1)/C)C

InChI:

InChI=1/C18H18Cl2N2O2/c1-12(10-14-6-4-3-5-7-14)21-22-18(23)13(2)24-17-9-8-15(19)11-16(17)20/h3-9,11,13H,10H2,1-2H3,(H,22,23)/b21-12+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.846 kcal/mol

Physical Properties
Molecular Weight: 365.26 g/mol	logS: -5.77839	SlogP: 4.49547	Reactive groups: 0

Topological Properties
Globularity: 0.0517203	Sterimol/B1: 1.969	Sterimol/B2: 3.97247	Sterimol/B3: 5.13661
Sterimol/B4: 5.58127	Sterimol/L: 19.6946

Surface and Volume Properties
Accessible surface: 630.459	Positive charged surface: 298.877	Negative charged surface: 331.581	Volume: 333.25
Hydrophobic surface: 551.621	Hydrophilic surface: 78.838

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.