MMsINC Database Search


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MMsINC code: MMs02579339

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O₃

SMILES:

Clc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1

InChI:

InChI=1/C21H16Cl2N2O3/c22-16-5-1-3-7-18(16)24-20(26)13-28-15-11-9-14(10-12-15)21(27)25-19-8-4-2-6-17(19)23/h1-12H,13H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.277 kcal/mol

Physical Properties
Molecular Weight: 415.276 g/mol	logS: -6.87026	SlogP: 5.2632	Reactive groups: 0

Topological Properties
Globularity: 0.00907736	Sterimol/B1: 2.74792	Sterimol/B2: 3.81363	Sterimol/B3: 3.94575
Sterimol/B4: 5.85894	Sterimol/L: 22.6245

Surface and Volume Properties
Accessible surface: 673.755	Positive charged surface: 310.086	Negative charged surface: 363.669	Volume: 363.375
Hydrophobic surface: 598.669	Hydrophilic surface: 75.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.