MMsINC Database Search


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MMsINC code: MMs02295178

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(NC(=O)c1ccccc1)C(=O)c1c(c([nH]c1C)-c1ccccc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.488 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.87109	SlogP: 5.46734	Reactive groups: 0

Topological Properties
Globularity: 0.0809455	Sterimol/B1: 1.969	Sterimol/B2: 3.77667	Sterimol/B3: 4.20173
Sterimol/B4: 11.4884	Sterimol/L: 19.4887

Surface and Volume Properties
Accessible surface: 723.911	Positive charged surface: 399.976	Negative charged surface: 323.935	Volume: 403.875
Hydrophobic surface: 620.246	Hydrophilic surface: 103.665

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.