MMsINC Database Search


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MMsINC code: MMs01292440

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(CC)c1ccc(-n2c3c(cc(OC)cc3)c(C(=O)Nc3ccc(cc3)C)c2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.379 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -6.57792	SlogP: 5.90694	Reactive groups: 0

Topological Properties
Globularity: 0.0372815	Sterimol/B1: 2.56315	Sterimol/B2: 3.22214	Sterimol/B3: 3.83938
Sterimol/B4: 11.2236	Sterimol/L: 21.4401

Surface and Volume Properties
Accessible surface: 750.041	Positive charged surface: 475.703	Negative charged surface: 268.388	Volume: 416.875
Hydrophobic surface: 669.327	Hydrophilic surface: 80.714

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.