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MMsINC code: MMs00700856

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.3 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -6.65791	SlogP: 4.97944	Reactive groups: 0

Topological Properties
Globularity: 0.0121515	Sterimol/B1: 2.70059	Sterimol/B2: 3.05227	Sterimol/B3: 4.378
Sterimol/B4: 5.49801	Sterimol/L: 20.1144

Surface and Volume Properties
Accessible surface: 610.165	Positive charged surface: 374.058	Negative charged surface: 226.319	Volume: 334
Hydrophobic surface: 550.481	Hydrophilic surface: 59.684

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.