MMsINC Database Search


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MMsINC code: MMs00794843

Type: Neutral
Formula: C₂₃H₂₃NO₃

SMILES:

O(CC)c1ccccc1NC(=O)c1ccc(cc1)COc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.014 kcal/mol

Physical Properties
Molecular Weight: 361.441 g/mol	logS: -6.02466	SlogP: 5.49142	Reactive groups: 0

Topological Properties
Globularity: 0.034717	Sterimol/B1: 2.30267	Sterimol/B2: 3.1872	Sterimol/B3: 4.40574
Sterimol/B4: 8.66135	Sterimol/L: 20.3296

Surface and Volume Properties
Accessible surface: 698.288	Positive charged surface: 425.187	Negative charged surface: 273.101	Volume: 365.875
Hydrophobic surface: 627.752	Hydrophilic surface: 70.536

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.