MMsINC Database Search


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MMsINC code: MMs01623112

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)c2cccc(C)c2C)ccc1

InChI:

InChI=1/C19H19ClN2O2/c1-12-5-3-8-17(13(12)2)22-11-14(9-18(22)23)19(24)21-16-7-4-6-15(20)10-16/h3-8,10,14H,9,11H2,1-2H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1073 kcal/mol

Physical Properties
Molecular Weight: 342.826 g/mol	logS: -4.63333	SlogP: 3.94844	Reactive groups: 0

Topological Properties
Globularity: 0.072722	Sterimol/B1: 2.72157	Sterimol/B2: 3.1819	Sterimol/B3: 4.98152
Sterimol/B4: 6.08481	Sterimol/L: 17.2352

Surface and Volume Properties
Accessible surface: 601.001	Positive charged surface: 315.711	Negative charged surface: 285.289	Volume: 324.875
Hydrophobic surface: 531.16	Hydrophilic surface: 69.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.