MMsINC Database Search


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MMsINC code: MMs03668052

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1cc2c(nc1)cccc2)c1ccccc1C

InChI:

InChI=1/C26H22N2O3/c1-18-6-2-5-9-23(18)28(17-19-10-11-24-25(14-19)31-13-12-30-24)26(29)21-15-20-7-3-4-8-22(20)27-16-21/h2-11,14-16H,12-13,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.988 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -6.01539	SlogP: 5.42782	Reactive groups: 0

Topological Properties
Globularity: 0.133245	Sterimol/B1: 2.67969	Sterimol/B2: 4.87297	Sterimol/B3: 5.51753
Sterimol/B4: 5.86726	Sterimol/L: 17.5751

Surface and Volume Properties
Accessible surface: 636.403	Positive charged surface: 416.888	Negative charged surface: 216.455	Volume: 397.125
Hydrophobic surface: 565.709	Hydrophilic surface: 70.694

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.