MMsINC Database Search


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MMsINC code: MMs02775410

Type: Neutral
Formula: C₂₁H₁₉NO₂

SMILES:

O(C)c1cc(C)c(NC(=O)c2ccccc2-c2ccccc2)cc1

InChI:

InChI=1/C21H19NO2/c1-15-14-17(24-2)12-13-20(15)22-21(23)19-11-7-6-10-18(19)16-8-4-3-5-9-16/h3-14H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.5 kcal/mol

Physical Properties
Molecular Weight: 317.388 g/mol	logS: -5.9921	SlogP: 4.92292	Reactive groups: 0

Topological Properties
Globularity: 0.0354303	Sterimol/B1: 2.29566	Sterimol/B2: 2.86386	Sterimol/B3: 3.33842
Sterimol/B4: 9.72987	Sterimol/L: 15.306

Surface and Volume Properties
Accessible surface: 570.45	Positive charged surface: 349.67	Negative charged surface: 218.102	Volume: 320
Hydrophobic surface: 539.531	Hydrophilic surface: 30.919

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.