MMsINC Database Search


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MMsINC code: MMs01628203

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1cc(C)c(NC(=O)c2cc3c(cc2)cccc3)cc1OC

InChI:

InChI=1/C20H19NO3/c1-13-10-18(23-2)19(24-3)12-17(13)21-20(22)16-9-8-14-6-4-5-7-15(14)11-16/h4-12H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.786 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.49398	SlogP: 4.41772	Reactive groups: 0

Topological Properties
Globularity: 0.0157884	Sterimol/B1: 2.00352	Sterimol/B2: 2.3861	Sterimol/B3: 3.21129
Sterimol/B4: 8.81719	Sterimol/L: 18.6894

Surface and Volume Properties
Accessible surface: 585.542	Positive charged surface: 384.627	Negative charged surface: 190.005	Volume: 314.5
Hydrophobic surface: 542.454	Hydrophilic surface: 43.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.