MMsINC Database Search


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MMsINC code: MMs01506359

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)c(cc1)C)C

InChI:

InChI=1/C20H23NO3/c1-13-6-7-15(19(23)24-5)12-17(13)21-18(22)14-8-10-16(11-9-14)20(2,3)4/h6-12H,1-5H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.847 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.91665	SlogP: 4.33142	Reactive groups: 0

Topological Properties
Globularity: 0.0279828	Sterimol/B1: 2.20584	Sterimol/B2: 3.19721	Sterimol/B3: 3.70884
Sterimol/B4: 8.29112	Sterimol/L: 18.4438

Surface and Volume Properties
Accessible surface: 610.495	Positive charged surface: 393.854	Negative charged surface: 216.641	Volume: 329.5
Hydrophobic surface: 488.941	Hydrophilic surface: 121.554

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.