MMsINC Database Search


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MMsINC code: MMs01456781

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)Cc1cc(C)c(cc1)C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C19H21NO3/c1-14-8-9-17(10-15(14)2)11-19(22)23-13-18(21)20-12-16-6-4-3-5-7-16/h3-10H,11-13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7403 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.71639	SlogP: 2.97191	Reactive groups: 1

Topological Properties
Globularity: 0.0474484	Sterimol/B1: 2.43117	Sterimol/B2: 4.22148	Sterimol/B3: 4.23891
Sterimol/B4: 5.37196	Sterimol/L: 20.0125

Surface and Volume Properties
Accessible surface: 624.988	Positive charged surface: 385.501	Negative charged surface: 239.487	Volume: 317.375
Hydrophobic surface: 535.937	Hydrophilic surface: 89.051

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.