MMsINC Database Search


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MMsINC code: MMs01435553

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1cc(C)c(NC(=O)CC(NC(=O)C)c2ccccc2)cc1

InChI:

InChI=1/C18H19ClN2O2/c1-12-10-15(19)8-9-16(12)21-18(23)11-17(20-13(2)22)14-6-4-3-5-7-14/h3-10,17H,11H2,1-2H3,(H,20,22)(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8026 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -4.31148	SlogP: 3.94992	Reactive groups: 0

Topological Properties
Globularity: 0.0573403	Sterimol/B1: 1.97578	Sterimol/B2: 3.25737	Sterimol/B3: 3.92098
Sterimol/B4: 8.5643	Sterimol/L: 17.1788

Surface and Volume Properties
Accessible surface: 583.954	Positive charged surface: 310.303	Negative charged surface: 273.651	Volume: 314.125
Hydrophobic surface: 521.232	Hydrophilic surface: 62.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.