MMsINC Database Search


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MMsINC code: MMs03882201

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(ccc1Cl)CNC(=O)/C(/NC(=O)c1ccccc1)=C/c1occc1

InChI:

InChI=1/C21H16Cl2N2O3/c22-17-9-8-14(11-18(17)23)13-24-21(27)19(12-16-7-4-10-28-16)25-20(26)15-5-2-1-3-6-15/h1-12H,13H2,(H,24,27)(H,25,26)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1386 kcal/mol

Physical Properties
Molecular Weight: 415.276 g/mol	logS: -7.0309	SlogP: 4.9401	Reactive groups: 0

Topological Properties
Globularity: 0.0759853	Sterimol/B1: 3.69177	Sterimol/B2: 4.39138	Sterimol/B3: 5.88255
Sterimol/B4: 7.50844	Sterimol/L: 16.9896

Surface and Volume Properties
Accessible surface: 664.82	Positive charged surface: 294.954	Negative charged surface: 369.867	Volume: 367.375
Hydrophobic surface: 598.169	Hydrophilic surface: 66.651

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.