MMsINC Database Search


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MMsINC code: MMs00983958

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(CC(=O)Nc2ccccc2CC)c1C)-c1ccc(cc1)C)CC

InChI:

InChI=1/C25H28N2O3/c1-5-19-9-7-8-10-22(19)26-24(28)16-27-18(4)21(25(29)30-6-2)15-23(27)20-13-11-17(3)12-14-20/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)=113.332 kcal/mol

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

Topological Properties
Globularity: 0.103453	Sterimol/B1: 2.37212	Sterimol/B2: 3.96162	Sterimol/B3: 6.55174
Sterimol/B4: 9.16356	Sterimol/L: 18.1845

Surface and Volume Properties
Accessible surface: 727.367	Positive charged surface: 447.714	Negative charged surface: 279.653	Volume: 410.125
Hydrophobic surface: 625.664	Hydrophilic surface: 101.703

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.