MMsINC Database Search


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MMsINC code: MMs00698473

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2c(cc(cc2C)C)C)cc1)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8803 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.68734	SlogP: 4.43096	Reactive groups: 0

Topological Properties
Globularity: 0.0332306	Sterimol/B1: 2.83342	Sterimol/B2: 3.63674	Sterimol/B3: 4.03748
Sterimol/B4: 5.29341	Sterimol/L: 20.2554

Surface and Volume Properties
Accessible surface: 627.149	Positive charged surface: 397.569	Negative charged surface: 229.58	Volume: 336.125
Hydrophobic surface: 534.259	Hydrophilic surface: 92.89

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.