MMsINC Database Search


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MMsINC code: MMs01524620

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1cc2c(cc1C(=O)NCc1ccc(OC)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3963 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.27755	SlogP: 4.0534	Reactive groups: 0

Topological Properties
Globularity: 0.0416717	Sterimol/B1: 2.69182	Sterimol/B2: 4.72088	Sterimol/B3: 4.80035
Sterimol/B4: 7.11331	Sterimol/L: 17.1102

Surface and Volume Properties
Accessible surface: 607.11	Positive charged surface: 403.173	Negative charged surface: 193.038	Volume: 319.25
Hydrophobic surface: 551.394	Hydrophilic surface: 55.716

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.