MMsINC Database Search


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MMsINC code: MMs01240052

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₂

SMILES:

Clc1ccc(NC(=O)C(NC(=O)c2ccc(cc2)C(C)(C)C)C)cc1

InChI:

InChI=1/C20H23ClN2O2/c1-13(18(24)23-17-11-9-16(21)10-12-17)22-19(25)14-5-7-15(8-6-14)20(2,3)4/h5-13H,1-4H3,(H,22,25)(H,23,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9 kcal/mol

Physical Properties
Molecular Weight: 358.869 g/mol	logS: -6.60852	SlogP: 4.3945	Reactive groups: 0

Topological Properties
Globularity: 0.0361215	Sterimol/B1: 2.26118	Sterimol/B2: 2.5435	Sterimol/B3: 4.21098
Sterimol/B4: 8.13607	Sterimol/L: 19.4964

Surface and Volume Properties
Accessible surface: 646.778	Positive charged surface: 347.481	Negative charged surface: 299.297	Volume: 348.625
Hydrophobic surface: 506.505	Hydrophilic surface: 140.273

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.