MMsINC Database Search


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MMsINC code: MMs00200537

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)CC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C26H22N2O3/c1-18-13-14-21(15-19(18)2)24(29)17-31-26(30)23-16-28(22-11-7-4-8-12-22)27-25(23)20-9-5-3-6-10-20/h3-16H,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.513 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.36279	SlogP: 5.19584	Reactive groups: 0

Topological Properties
Globularity: 0.00915808	Sterimol/B1: 2.68916	Sterimol/B2: 2.87569	Sterimol/B3: 7.4641
Sterimol/B4: 7.48579	Sterimol/L: 19.7096

Surface and Volume Properties
Accessible surface: 724.51	Positive charged surface: 391.334	Negative charged surface: 333.175	Volume: 401.5
Hydrophobic surface: 637.573	Hydrophilic surface: 86.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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.