MMsINC Database Search


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MMsINC code: MMs01484382

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)NC(C)C

InChI:

InChI=1/C20H19NO3/c1-13(2)21-18(22)12-24-20(23)19-16-9-5-3-7-14(16)11-15-8-4-6-10-17(15)19/h3-11,13H,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6712 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -6.34936	SlogP: 3.6744	Reactive groups: 0

Topological Properties
Globularity: 0.0500604	Sterimol/B1: 2.23654	Sterimol/B2: 4.86029	Sterimol/B3: 5.15442
Sterimol/B4: 7.29623	Sterimol/L: 15.8531

Surface and Volume Properties
Accessible surface: 587.882	Positive charged surface: 333.591	Negative charged surface: 234.766	Volume: 316.875
Hydrophobic surface: 470.854	Hydrophilic surface: 117.028

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.