MMsINC Database Search


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MMsINC code: MMs01066108

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

o1c(nc(COc2ccccc2)c1C)-c1ccc(cc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C26H24N2O3/c1-3-19-9-7-8-12-23(19)27-25(29)20-13-15-21(16-14-20)26-28-24(18(2)31-26)17-30-22-10-5-4-6-11-22/h4-16H,3,17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.74 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -7.81534	SlogP: 6.31009	Reactive groups: 0

Topological Properties
Globularity: 0.0217701	Sterimol/B1: 2.34526	Sterimol/B2: 2.72204	Sterimol/B3: 4.61247
Sterimol/B4: 8.95895	Sterimol/L: 22.595

Surface and Volume Properties
Accessible surface: 737.804	Positive charged surface: 424.493	Negative charged surface: 313.311	Volume: 408.875
Hydrophobic surface: 652.746	Hydrophilic surface: 85.058

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.