MMsINC Database Search


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MMsINC code: MMs03136857

Type: Neutral
Formula: C₂₆H₂₆N₂O₃

SMILES:

O(Cc1ccccc1)c1cc2c([nH]c(C)c2CC(=O)NCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C26H26N2O3/c1-18-23(15-26(29)27-16-19-8-10-21(30-2)11-9-19)24-14-22(12-13-25(24)28-18)31-17-20-6-4-3-5-7-20/h3-14,28H,15-17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8848 kcal/mol

Physical Properties
Molecular Weight: 414.505 g/mol	logS: -5.83233	SlogP: 5.45559	Reactive groups: 0

Topological Properties
Globularity: 0.0363508	Sterimol/B1: 2.30433	Sterimol/B2: 3.20773	Sterimol/B3: 4.05045
Sterimol/B4: 12.2513	Sterimol/L: 19.1951

Surface and Volume Properties
Accessible surface: 767.921	Positive charged surface: 490.227	Negative charged surface: 273.832	Volume: 414.5
Hydrophobic surface: 680.139	Hydrophilic surface: 87.782

Pharmacophoric Properties
Hydrogen bond donors: 2	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.