MMsINC Database Search


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MMsINC code: MMs03154050

Type: Neutral
Formula: C₁₉H₁₈Cl₃N₃O

SMILES:

Clc1c(cccc1Cl)CNc1ncc(n1CCOC)-c1ccc(Cl)cc1

InChI:

InChI=1/C19H18Cl3N3O/c1-26-10-9-25-17(13-5-7-15(20)8-6-13)12-24-19(25)23-11-14-3-2-4-16(21)18(14)22/h2-8,12H,9-11H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2344 kcal/mol

Physical Properties
Molecular Weight: 410.732 g/mol	logS: -6.7899	SlogP: 6.3016	Reactive groups: 0

Topological Properties
Globularity: 0.066217	Sterimol/B1: 2.39455	Sterimol/B2: 3.31836	Sterimol/B3: 5.46188
Sterimol/B4: 8.9753	Sterimol/L: 18.5579

Surface and Volume Properties
Accessible surface: 655.048	Positive charged surface: 345.029	Negative charged surface: 310.018	Volume: 363.5
Hydrophobic surface: 615.061	Hydrophilic surface: 39.987

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.