MMsINC Database Search


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MMsINC code: MMs00401803

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(OCC(C)C)cc3)ccc1)cc(cc2C)C

InChI:

InChI=1/C26H26N2O3/c1-16(2)15-30-22-10-8-19(9-11-22)25(29)27-21-7-5-6-20(14-21)26-28-23-13-17(3)12-18(4)24(23)31-26/h5-14,16H,15H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.947 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -8.08606	SlogP: 6.39874	Reactive groups: 0

Topological Properties
Globularity: 0.016112	Sterimol/B1: 2.08803	Sterimol/B2: 3.51748	Sterimol/B3: 3.60737
Sterimol/B4: 10.6661	Sterimol/L: 22.8506

Surface and Volume Properties
Accessible surface: 759.705	Positive charged surface: 473.247	Negative charged surface: 286.458	Volume: 414.875
Hydrophobic surface: 647.248	Hydrophilic surface: 112.457

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.