MMsINC Database Search


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MMsINC code: MMs01557827

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C(Oc1ccccc1C#N)C)C

InChI:

InChI=1/C18H16Cl2N2O2/c1-11(15-8-7-14(19)9-16(15)20)22-18(23)12(2)24-17-6-4-3-5-13(17)10-21/h3-9,11-12H,1-2H3,(H,22,23)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7891 kcal/mol

Physical Properties
Molecular Weight: 363.244 g/mol	logS: -5.84966	SlogP: 4.60528	Reactive groups: 0

Topological Properties
Globularity: 0.0807618	Sterimol/B1: 2.85365	Sterimol/B2: 3.13976	Sterimol/B3: 5.13847
Sterimol/B4: 6.92346	Sterimol/L: 17.1626

Surface and Volume Properties
Accessible surface: 606.835	Positive charged surface: 267.176	Negative charged surface: 339.658	Volume: 329.125
Hydrophobic surface: 464.163	Hydrophilic surface: 142.672

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.