MMsINC Database Search


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MMsINC code: MMs00744811

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3cc(cc(c3)C)C)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C26H26N2O3/c1-15-8-16(2)11-21(10-15)30-14-24(29)27-22-13-20(7-6-18(22)4)26-28-23-12-17(3)9-19(5)25(23)31-26/h6-13H,14H2,1-5H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.495 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -8.49006	SlogP: 6.0544	Reactive groups: 0

Topological Properties
Globularity: 0.0147661	Sterimol/B1: 2.27344	Sterimol/B2: 3.16318	Sterimol/B3: 3.46993
Sterimol/B4: 11.688	Sterimol/L: 20.3011

Surface and Volume Properties
Accessible surface: 762.773	Positive charged surface: 477.594	Negative charged surface: 285.18	Volume: 412.375
Hydrophobic surface: 683.99	Hydrophilic surface: 78.783

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.