MMsINC Database Search


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MMsINC code: MMs02993011

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(CCCCC)c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C22H23NO2/c1-2-3-6-16-25-19-14-12-18(13-15-19)23-22(24)21-11-7-9-17-8-4-5-10-20(17)21/h4-5,7-15H,2-3,6,16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0196 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.84255	SlogP: 5.6611	Reactive groups: 0

Topological Properties
Globularity: 0.0157328	Sterimol/B1: 2.55267	Sterimol/B2: 3.50861	Sterimol/B3: 3.58798
Sterimol/B4: 6.83055	Sterimol/L: 20.875

Surface and Volume Properties
Accessible surface: 641.438	Positive charged surface: 400.696	Negative charged surface: 230.397	Volume: 345.625
Hydrophobic surface: 583.446	Hydrophilic surface: 57.992

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.