MMsINC Database Search


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MMsINC code: MMs00136044

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(Cc1ccc(cc1)C(=O)N1CCCC1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H21NO2/c24-22(23-13-3-4-14-23)19-9-7-17(8-10-19)16-25-21-12-11-18-5-1-2-6-20(18)15-21/h1-2,5-12,15H,3-4,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.528 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -5.67356	SlogP: 4.9212	Reactive groups: 0

Topological Properties
Globularity: 0.0369532	Sterimol/B1: 3.31535	Sterimol/B2: 3.32099	Sterimol/B3: 3.77253
Sterimol/B4: 5.02749	Sterimol/L: 19.8828

Surface and Volume Properties
Accessible surface: 627.891	Positive charged surface: 379.053	Negative charged surface: 237.766	Volume: 332.75
Hydrophobic surface: 581.465	Hydrophilic surface: 46.426

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.