MMsINC Database Search


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MMsINC code: MMs00983886

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1c(C)c(n(CC(=O)Nc2cccc(C)c2C)c1C)-c1ccccc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.643 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.93091	SlogP: 5.47058	Reactive groups: 0

Topological Properties
Globularity: 0.128943	Sterimol/B1: 2.12054	Sterimol/B2: 3.2848	Sterimol/B3: 6.23369
Sterimol/B4: 11.416	Sterimol/L: 17.1421

Surface and Volume Properties
Accessible surface: 716.19	Positive charged surface: 437.38	Negative charged surface: 278.81	Volume: 412
Hydrophobic surface: 632.735	Hydrophilic surface: 83.455

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.