MMsINC Database Search


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MMsINC code: MMs03115461

Type: Neutral
Formula: C₂₆H₂₅N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H25N3O2/c1-19-10-8-9-15-22(19)26-28-24(29-31-26)18-25(30)27-17-16-23(20-11-4-2-5-12-20)21-13-6-3-7-14-21/h2-15,23H,16-18H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.444 kcal/mol

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -7.53885	SlogP: 4.92589	Reactive groups: 0

Topological Properties
Globularity: 0.0542261	Sterimol/B1: 2.73155	Sterimol/B2: 3.13421	Sterimol/B3: 5.4199
Sterimol/B4: 7.9067	Sterimol/L: 21.2182

Surface and Volume Properties
Accessible surface: 745.787	Positive charged surface: 440.357	Negative charged surface: 305.43	Volume: 413
Hydrophobic surface: 645.513	Hydrophilic surface: 100.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.