MMsINC Database Search


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MMsINC code: MMs00686214

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C1N(C(=O)C(Nc2ccc(cc2)C)=C1)c1ccc(cc1)C

InChI:

InChI=1/C26H26N2O3/c1-17-5-10-20(11-6-17)27-22-16-23(19-9-14-24(30-3)25(15-19)31-4)28(26(22)29)21-12-7-18(2)8-13-21/h5-16,23,27H,1-4H3/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.803 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.60849	SlogP: 5.50004	Reactive groups: 0

Topological Properties
Globularity: 0.131681	Sterimol/B1: 4.52548	Sterimol/B2: 4.73943	Sterimol/B3: 5.03156
Sterimol/B4: 7.60175	Sterimol/L: 18.2453

Surface and Volume Properties
Accessible surface: 718.366	Positive charged surface: 488.985	Negative charged surface: 229.38	Volume: 413.25
Hydrophobic surface: 652.304	Hydrophilic surface: 66.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.