MMsINC Database Search


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MMsINC code: MMs01523460

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1cc2c(cc1C(=O)NCc1ccccc1OC)cccc2

InChI:

InChI=1/C20H19NO3/c1-23-18-10-6-5-9-16(18)13-21-20(22)17-11-14-7-3-4-8-15(14)12-19(17)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)=91.505 kcal/mol

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

Topological Properties
Globularity: 0.114012	Sterimol/B1: 2.41449	Sterimol/B2: 5.48296	Sterimol/B3: 6.47352
Sterimol/B4: 7.28781	Sterimol/L: 15.3192

Surface and Volume Properties
Accessible surface: 594.074	Positive charged surface: 396.601	Negative charged surface: 187.459	Volume: 317.5
Hydrophobic surface: 549.317	Hydrophilic surface: 44.757

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.