MMsINC Database Search


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MMsINC code: MMs00597365

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CC)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C22H21NO2/c1-2-25-20-15-13-19(14-16-20)23-22(24)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21H,2H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.861 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.43639	SlogP: 4.8559	Reactive groups: 0

Topological Properties
Globularity: 0.0737293	Sterimol/B1: 3.74203	Sterimol/B2: 4.10761	Sterimol/B3: 4.8841
Sterimol/B4: 6.61466	Sterimol/L: 17.0644

Surface and Volume Properties
Accessible surface: 629.27	Positive charged surface: 375.957	Negative charged surface: 253.313	Volume: 340.125
Hydrophobic surface: 574.995	Hydrophilic surface: 54.275

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.