MMsINC Database Search


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MMsINC code: MMs00725626

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccccc1C)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-16-8-6-7-11-20(16)22(24)23-21(17-9-4-3-5-10-17)18-12-14-19(25-2)15-13-18/h3-15,21H,1-2H3,(H,23,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5535 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.59111	SlogP: 4.61852	Reactive groups: 0

Topological Properties
Globularity: 0.167262	Sterimol/B1: 2.57472	Sterimol/B2: 5.31912	Sterimol/B3: 6.41686
Sterimol/B4: 6.50609	Sterimol/L: 15.8718

Surface and Volume Properties
Accessible surface: 607.291	Positive charged surface: 366.694	Negative charged surface: 240.597	Volume: 339.375
Hydrophobic surface: 579.261	Hydrophilic surface: 28.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.