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MMsINC code: MMs00983891

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)Nc2ccc(cc2)CC)c1C)-c1ccccc1)CC

InChI:

InChI=1/C25H28N2O3/c1-5-19-12-14-21(15-13-19)26-22(28)16-27-18(4)23(25(29)30-6-2)17(3)24(27)20-10-8-7-9-11-20/h7-15H,5-6,16H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.978 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -6.28566	SlogP: 5.41611	Reactive groups: 0

Topological Properties
Globularity: 0.152506	Sterimol/B1: 2.93763	Sterimol/B2: 4.95759	Sterimol/B3: 6.22256
Sterimol/B4: 8.50753	Sterimol/L: 17.9012

Surface and Volume Properties
Accessible surface: 743.647	Positive charged surface: 457.975	Negative charged surface: 285.673	Volume: 413.25
Hydrophobic surface: 624.429	Hydrophilic surface: 119.218

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.