MMsINC Database Search


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MMsINC code: MMs00695801

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(CC(=O)NCC=C)c1ccc(cc1)C(C)(C)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-4-14-21-19(22)15-23-18-12-10-17(11-13-18)20(2,3)16-8-6-5-7-9-16/h4-13H,1,14-15H2,2-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9831 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -5.25088	SlogP: 3.6935	Reactive groups: 0

Topological Properties
Globularity: 0.0629188	Sterimol/B1: 2.56002	Sterimol/B2: 3.66483	Sterimol/B3: 4.42593
Sterimol/B4: 7.44357	Sterimol/L: 17.6211

Surface and Volume Properties
Accessible surface: 605.233	Positive charged surface: 375.332	Negative charged surface: 229.901	Volume: 326.5
Hydrophobic surface: 454.275	Hydrophilic surface: 150.958

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.