MMsINC Database Search


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MMsINC code: MMs01423295

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)COc1ccccc1C(=O)N)C

InChI:

InChI=1/C17H16Cl2N2O3/c1-10(12-7-6-11(18)8-14(12)19)21-16(22)9-24-15-5-3-2-4-13(15)17(20)23/h2-8,10H,9H2,1H3,(H2,20,23)(H,21,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.959 kcal/mol

Physical Properties
Molecular Weight: 367.232 g/mol	logS: -5.42364	SlogP: 3.444	Reactive groups: 0

Topological Properties
Globularity: 0.0390339	Sterimol/B1: 2.19164	Sterimol/B2: 3.07815	Sterimol/B3: 5.14736
Sterimol/B4: 6.58968	Sterimol/L: 17.7352

Surface and Volume Properties
Accessible surface: 602.301	Positive charged surface: 290.989	Negative charged surface: 311.312	Volume: 318.625
Hydrophobic surface: 452.054	Hydrophilic surface: 150.247

Pharmacophoric Properties
Hydrogen bond donors: 2	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.