MMsINC Database Search


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MMsINC code: MMs01519688

Type: Neutral
Formula: C₁₉H₂₃Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1C1(NC(=O)N(CC(=O)N(C)C2CCCCC2)C1=O)C

InChI:

InChI=1/C19H23Cl2N3O3/c1-19(14-9-8-12(20)10-15(14)21)17(26)24(18(27)22-19)11-16(25)23(2)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,22,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2108 kcal/mol

Physical Properties
Molecular Weight: 412.317 g/mol	logS: -5.1359	SlogP: 3.863	Reactive groups: 0

Topological Properties
Globularity: 0.08273	Sterimol/B1: 2.21764	Sterimol/B2: 3.05447	Sterimol/B3: 5.74958
Sterimol/B4: 5.84303	Sterimol/L: 19.2909

Surface and Volume Properties
Accessible surface: 630.704	Positive charged surface: 362.092	Negative charged surface: 268.611	Volume: 364
Hydrophobic surface: 515.338	Hydrophilic surface: 115.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.