MMsINC Database Search


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MMsINC code: MMs01652404

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(C(OCC(=O)N(CC)c2c3c(ccc2)cccc3)=O)c1N

InChI:

InChI=1/C21H18Cl2N2O3/c1-2-25(18-9-5-7-13-6-3-4-8-15(13)18)19(26)12-28-21(27)16-10-14(22)11-17(23)20(16)24/h3-11H,2,12,24H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.286 kcal/mol

Physical Properties
Molecular Weight: 417.292 g/mol	logS: -7.0516	SlogP: 4.9387	Reactive groups: 0

Topological Properties
Globularity: 0.106123	Sterimol/B1: 2.56936	Sterimol/B2: 4.08496	Sterimol/B3: 5.89208
Sterimol/B4: 8.95289	Sterimol/L: 18.294

Surface and Volume Properties
Accessible surface: 649.783	Positive charged surface: 314.351	Negative charged surface: 328.48	Volume: 369.75
Hydrophobic surface: 533.956	Hydrophilic surface: 115.827

Pharmacophoric Properties
Hydrogen bond donors: 1	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.