MMsINC Database Search


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MMsINC code: MMs00729799

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)C

InChI:

InChI=1/C26H24N2O3/c1-17(19-13-14-24(30-2)25(15-19)31-3)27-26(29)21-16-23(18-9-5-4-6-10-18)28-22-12-8-7-11-20(21)22/h4-17H,1-3H3,(H,27,29)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.618 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.7106	SlogP: 5.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0512406	Sterimol/B1: 2.15472	Sterimol/B2: 4.46876	Sterimol/B3: 5.93889
Sterimol/B4: 9.73538	Sterimol/L: 16.5809

Surface and Volume Properties
Accessible surface: 730.915	Positive charged surface: 455.274	Negative charged surface: 263.572	Volume: 410.125
Hydrophobic surface: 646.609	Hydrophilic surface: 84.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.