MMsINC Database Search


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MMsINC code: MMs02786849

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(=O)N\C(=C\c1occc1)\C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H16Cl2N2O3/c1-13-4-7-15(8-5-13)24-21(27)19(12-16-3-2-10-28-16)25-20(26)17-9-6-14(22)11-18(17)23/h2-12H,1H3,(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)=119.292 kcal/mol

Physical Properties
Molecular Weight: 415.276 g/mol	logS: -7.56078	SlogP: 5.30442	Reactive groups: 0

Topological Properties
Globularity: 0.026337	Sterimol/B1: 3.00346	Sterimol/B2: 3.9777	Sterimol/B3: 4.68674
Sterimol/B4: 8.01997	Sterimol/L: 18.3046

Surface and Volume Properties
Accessible surface: 657.387	Positive charged surface: 294.853	Negative charged surface: 362.535	Volume: 365
Hydrophobic surface: 603.188	Hydrophilic surface: 54.199

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.