MMsINC Database Search


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MMsINC code: MMs02724410

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2cc(nc3c2cccc3)-c2cc(C)c(cc2)C)cc1)C

InChI:

InChI=1/C26H22N2O3/c1-16-8-9-19(14-17(16)2)24-15-22(21-6-4-5-7-23(21)28-24)25(29)27-20-12-10-18(11-13-20)26(30)31-3/h4-15H,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.448 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -7.66816	SlogP: 5.55754	Reactive groups: 0

Topological Properties
Globularity: 0.0112673	Sterimol/B1: 2.36304	Sterimol/B2: 2.62354	Sterimol/B3: 3.06098
Sterimol/B4: 11.3046	Sterimol/L: 20.8471

Surface and Volume Properties
Accessible surface: 711.55	Positive charged surface: 422.766	Negative charged surface: 278.994	Volume: 400.5
Hydrophobic surface: 625.715	Hydrophilic surface: 85.835

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.