MMsINC Database Search


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MMsINC code: MMs01118371

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(C)c(cc3)C)c(OC)cc1)cc(cc2)C(C)C

InChI:

InChI=1/C26H26N2O3/c1-15(2)18-8-11-24-22(13-18)28-26(31-24)20-9-10-23(30-5)21(14-20)27-25(29)19-7-6-16(3)17(4)12-19/h6-15H,1-5H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.128 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -9.17312	SlogP: 6.49594	Reactive groups: 0

Topological Properties
Globularity: 0.0198659	Sterimol/B1: 3.17	Sterimol/B2: 3.6623	Sterimol/B3: 4.00678
Sterimol/B4: 9.79962	Sterimol/L: 21.3116

Surface and Volume Properties
Accessible surface: 737.911	Positive charged surface: 479.661	Negative charged surface: 258.25	Volume: 413.75
Hydrophobic surface: 622.495	Hydrophilic surface: 115.416

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.