MMsINC Database Search


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MMsINC code: MMs03042857

Type: Neutral
Formula: C₁₉H₁₇Cl₃N₂O₂

SMILES:

Clc1ccc(Cl)cc1-c1[nH]c2c(c1CCCCN)c(ccc2Cl)C(O)=O

InChI:

InChI=1/C19H17Cl3N2O2/c20-10-4-6-14(21)13(9-10)17-11(3-1-2-8-23)16-12(19(25)26)5-7-15(22)18(16)24-17/h4-7,9,24H,1-3,8,23H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6561 kcal/mol

Physical Properties
Molecular Weight: 411.716 g/mol	logS: -6.37216	SlogP: 5.77467	Reactive groups: 0

Topological Properties
Globularity: 0.16199	Sterimol/B1: 2.48846	Sterimol/B2: 4.44509	Sterimol/B3: 4.69907
Sterimol/B4: 9.47493	Sterimol/L: 13.2928

Surface and Volume Properties
Accessible surface: 615.542	Positive charged surface: 302.467	Negative charged surface: 309.914	Volume: 352.25
Hydrophobic surface: 466.573	Hydrophilic surface: 148.969

Pharmacophoric Properties
Hydrogen bond donors: 4	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.