MMsINC Database Search


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MMsINC code: MMs00200944

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1cc(C(NC(=O)CC)c2ccc(cc2)C)c(O)c2ncccc12

InChI:

InChI=1/C20H19ClN2O2/c1-3-17(24)23-18(13-8-6-12(2)7-9-13)15-11-16(21)14-5-4-10-22-19(14)20(15)25/h4-11,18,25H,3H2,1-2H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5729 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -4.94284	SlogP: 4.61332	Reactive groups: 0

Topological Properties
Globularity: 0.205853	Sterimol/B1: 2.43961	Sterimol/B2: 3.79371	Sterimol/B3: 5.64347
Sterimol/B4: 10.7729	Sterimol/L: 14.449

Surface and Volume Properties
Accessible surface: 605.683	Positive charged surface: 351.178	Negative charged surface: 249.282	Volume: 334.25
Hydrophobic surface: 502.031	Hydrophilic surface: 103.652

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.