MMsINC Database Search


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MMsINC code: MMs02138010

Type: Neutral
Formula: C₂₂H₂₃NO₃

SMILES:

O1C(=O)C(Cc2ccccc2)C(=O)N(C12CCCCC2)c1ccccc1

InChI:

InChI=1/C22H23NO3/c24-20-19(16-17-10-4-1-5-11-17)21(25)26-22(14-8-3-9-15-22)23(20)18-12-6-2-7-13-18/h1-2,4-7,10-13,19H,3,8-9,14-16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=269.623 kcal/mol

Physical Properties
Molecular Weight: 349.43 g/mol	logS: -5.15094	SlogP: 4.09567	Reactive groups: 0

Topological Properties
Globularity: 0.109954	Sterimol/B1: 3.68705	Sterimol/B2: 3.70761	Sterimol/B3: 4.22962
Sterimol/B4: 4.51183	Sterimol/L: 15.9751

Surface and Volume Properties
Accessible surface: 558.99	Positive charged surface: 340.839	Negative charged surface: 218.15	Volume: 335.5
Hydrophobic surface: 500.581	Hydrophilic surface: 58.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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.