MMsINC Database Search


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MMsINC code: MMs00589756

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1)CC

InChI:

InChI=1/C20H23NO3/c1-5-24-19(23)15-8-12-17(13-9-15)21-18(22)14-6-10-16(11-7-14)20(2,3)4/h6-13H,5H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2028 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -6.08339	SlogP: 4.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0202167	Sterimol/B1: 2.75458	Sterimol/B2: 3.18719	Sterimol/B3: 3.79341
Sterimol/B4: 5.06711	Sterimol/L: 20.937

Surface and Volume Properties
Accessible surface: 617.593	Positive charged surface: 391.132	Negative charged surface: 226.461	Volume: 332.75
Hydrophobic surface: 471.481	Hydrophilic surface: 146.112

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.