MMsINC Database Search


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MMsINC code: MMs02738481

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₂

SMILES:

Clc1ccccc1C(NC(=O)CCC)c1cc(Cl)c2c(nccc2)c1O

InChI:

InChI=1/C20H18Cl2N2O2/c1-2-6-17(25)24-18(12-7-3-4-9-15(12)21)14-11-16(22)13-8-5-10-23-19(13)20(14)26/h3-5,7-11,18,26H,2,6H2,1H3,(H,24,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1714 kcal/mol

Physical Properties
Molecular Weight: 389.282 g/mol	logS: -5.71843	SlogP: 5.3484	Reactive groups: 0

Topological Properties
Globularity: 0.0971371	Sterimol/B1: 2.79071	Sterimol/B2: 3.37497	Sterimol/B3: 5.4199
Sterimol/B4: 9.6233	Sterimol/L: 16.1608

Surface and Volume Properties
Accessible surface: 617.272	Positive charged surface: 325.428	Negative charged surface: 287.052	Volume: 350.625
Hydrophobic surface: 513.045	Hydrophilic surface: 104.227

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.