MMsINC Database Search


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MMsINC code: MMs02854770

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

OC(CC(NC(=O)C)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H23NO2/c1-18(25)24-22(19-11-5-2-6-12-19)17-23(26,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,26H,17H2,1H3,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5682 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.0734	SlogP: 4.597	Reactive groups: 0

Topological Properties
Globularity: 0.393994	Sterimol/B1: 2.08619	Sterimol/B2: 3.04776	Sterimol/B3: 7.2072
Sterimol/B4: 8.14445	Sterimol/L: 14.004

Surface and Volume Properties
Accessible surface: 599.231	Positive charged surface: 335.46	Negative charged surface: 263.771	Volume: 354.75
Hydrophobic surface: 558.455	Hydrophilic surface: 40.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.