MMsINC Database Search


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MMsINC code: MMs00728715

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)C(NOC(=O)C(Oc1ccc(cc1)C(C)(C)C)C)=N

InChI:

InChI=1/C20H23ClN2O3/c1-13(25-17-11-7-15(8-12-17)20(2,3)4)19(24)26-23-18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3,(H2,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.906 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -7.17766	SlogP: 4.47817	Reactive groups: 0

Topological Properties
Globularity: 0.0355795	Sterimol/B1: 2.37939	Sterimol/B2: 2.8654	Sterimol/B3: 5.37028
Sterimol/B4: 6.01292	Sterimol/L: 21.6722

Surface and Volume Properties
Accessible surface: 663.267	Positive charged surface: 355.917	Negative charged surface: 307.351	Volume: 358.875
Hydrophobic surface: 492.43	Hydrophilic surface: 170.837

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.