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MMsINC code: MMs00983959

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(CC(=O)Nc2ccc(cc2)CC)c1C)-c1ccc(cc1)C)CC

InChI:

InChI=1/C25H28N2O3/c1-5-19-9-13-21(14-10-19)26-24(28)16-27-18(4)22(25(29)30-6-2)15-23(27)20-11-7-17(3)8-12-20/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)=110.728 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -6.59911	SlogP: 5.41611	Reactive groups: 0

Topological Properties
Globularity: 0.124471	Sterimol/B1: 2.06979	Sterimol/B2: 3.44571	Sterimol/B3: 7.04155
Sterimol/B4: 9.6784	Sterimol/L: 18.7288

Surface and Volume Properties
Accessible surface: 741.457	Positive charged surface: 472.129	Negative charged surface: 269.328	Volume: 413.25
Hydrophobic surface: 626.405	Hydrophilic surface: 115.052

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.