MMsINC Database Search


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MMsINC code: MMs00200908

Type: Neutral
Formula: C₂₀H₁₈Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C(C)C)c1ccc2c(nccc2)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3004 kcal/mol

Physical Properties
Molecular Weight: 389.282 g/mol	logS: -5.40498	SlogP: 5.2043	Reactive groups: 0

Topological Properties
Globularity: 0.185355	Sterimol/B1: 2.33737	Sterimol/B2: 2.8617	Sterimol/B3: 5.6398
Sterimol/B4: 10.6152	Sterimol/L: 14.1028

Surface and Volume Properties
Accessible surface: 607.729	Positive charged surface: 313.808	Negative charged surface: 288.953	Volume: 349.25
Hydrophobic surface: 490.791	Hydrophilic surface: 116.938

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.