MMsINC Database Search


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MMsINC code: MMs02961229

Type: Neutral
Formula: C₂₅H₂₈N₂O₃

SMILES:

O(C(=O)c1cc(n(CCC(=O)Nc2ccc(cc2C)C)c1C)-c1ccccc1)CC

InChI:

InChI=1/C25H28N2O3/c1-5-30-25(29)21-16-23(20-9-7-6-8-10-20)27(19(21)4)14-13-24(28)26-22-12-11-17(2)15-18(22)3/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.139 kcal/mol

Physical Properties
Molecular Weight: 404.51 g/mol	logS: -5.65236	SlogP: 5.55226	Reactive groups: 0

Topological Properties
Globularity: 0.0616757	Sterimol/B1: 3.62136	Sterimol/B2: 3.85229	Sterimol/B3: 4.77272
Sterimol/B4: 8.60157	Sterimol/L: 21.3307

Surface and Volume Properties
Accessible surface: 735.067	Positive charged surface: 455.909	Negative charged surface: 279.158	Volume: 408.75
Hydrophobic surface: 642.733	Hydrophilic surface: 92.334

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.