MMsINC Database Search


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MMsINC code: MMs01181007

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1ccccc1)C1CCCCC1

InChI:

InChI=1/C22H25NO2/c24-22(19-11-12-21-18(15-19)13-14-25-21)23(20-9-5-2-6-10-20)16-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15,20H,2,5-6,9-10,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=283.857 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -4.89831	SlogP: 4.86297	Reactive groups: 0

Topological Properties
Globularity: 0.0908249	Sterimol/B1: 3.22888	Sterimol/B2: 3.42964	Sterimol/B3: 4.44841
Sterimol/B4: 7.80555	Sterimol/L: 16.3126

Surface and Volume Properties
Accessible surface: 578.816	Positive charged surface: 391.522	Negative charged surface: 187.293	Volume: 335.375
Hydrophobic surface: 538.883	Hydrophilic surface: 39.933

Pharmacophoric Properties
Hydrogen bond donors: 0	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.