MMsINC Database Search


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MMsINC code: MMs00401806

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1cc(NC(=O)c2ccc(OCC(C)C)cc2)c(cc1)C)C

InChI:

InChI=1/C26H26N2O3/c1-16(2)15-30-21-10-8-19(9-11-21)25(29)27-23-14-20(7-6-18(23)4)26-28-22-12-5-17(3)13-24(22)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)=111.928 kcal/mol

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

Topological Properties
Globularity: 0.0123646	Sterimol/B1: 3.02165	Sterimol/B2: 3.19563	Sterimol/B3: 3.59853
Sterimol/B4: 9.13773	Sterimol/L: 23.517

Surface and Volume Properties
Accessible surface: 759.951	Positive charged surface: 466.32	Negative charged surface: 293.631	Volume: 412.75
Hydrophobic surface: 648.349	Hydrophilic surface: 111.602

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.