MMsINC Database Search


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MMsINC code: MMs01279027

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(Cc1c2c(ccc1)cccc2)c1ccc(NC(=O)CCC)cc1C(=O)C

InChI:

InChI=1/C23H23NO3/c1-3-7-23(26)24-19-12-13-22(21(14-19)16(2)25)27-15-18-10-6-9-17-8-4-5-11-20(17)18/h4-6,8-14H,3,7,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.073 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -6.31975	SlogP: 5.6264	Reactive groups: 0

Topological Properties
Globularity: 0.0107098	Sterimol/B1: 2.75544	Sterimol/B2: 3.11551	Sterimol/B3: 4.52898
Sterimol/B4: 6.56961	Sterimol/L: 20.6061

Surface and Volume Properties
Accessible surface: 662.388	Positive charged surface: 401.036	Negative charged surface: 251.048	Volume: 361.5
Hydrophobic surface: 564.547	Hydrophilic surface: 97.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.