MMsINC Database Search


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MMsINC code: MMs00055237

Type: Neutral
Formula: C₁₇H₁₈Cl₃N₃O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1NC(=O)NC(=O)CCCCCCl

InChI:

InChI=1/C17H18Cl3N3O3/c1-10-15(22-17(25)21-13(24)8-3-2-4-9-18)16(23-26-10)14-11(19)6-5-7-12(14)20/h5-7H,2-4,8-9H2,1H3,(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7423 kcal/mol

Physical Properties
Molecular Weight: 418.708 g/mol	logS: -5.89151	SlogP: 5.40412	Reactive groups: 1

Topological Properties
Globularity: 0.0459099	Sterimol/B1: 1.969	Sterimol/B2: 3.90893	Sterimol/B3: 4.68596
Sterimol/B4: 9.27094	Sterimol/L: 18.1505

Surface and Volume Properties
Accessible surface: 642.005	Positive charged surface: 329.357	Negative charged surface: 312.648	Volume: 350.125
Hydrophobic surface: 491.429	Hydrophilic surface: 150.576

Pharmacophoric Properties
Hydrogen bond donors: 2	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.