MMsINC Database Search


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MMsINC code: MMs01180569

Type: Neutral
Formula: C₂₂H₂₅NO₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1ccccc1)C1CCCCC1

InChI:

InChI=1/C22H25NO3/c24-22(14-18-11-12-20-21(13-18)26-16-25-20)23(19-9-5-2-6-10-19)15-17-7-3-1-4-8-17/h1,3-4,7-8,11-13,19H,2,5-6,9-10,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5342 kcal/mol

Physical Properties
Molecular Weight: 351.446 g/mol	logS: -4.68063	SlogP: 4.58567	Reactive groups: 0

Topological Properties
Globularity: 0.0987221	Sterimol/B1: 2.40412	Sterimol/B2: 3.3212	Sterimol/B3: 4.40682
Sterimol/B4: 9.88548	Sterimol/L: 15.6696

Surface and Volume Properties
Accessible surface: 609.363	Positive charged surface: 415.939	Negative charged surface: 193.424	Volume: 350.625
Hydrophobic surface: 531.707	Hydrophilic surface: 77.656

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.