MMsINC Database Search


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MMsINC code: MMs02788442

Type: Neutral
Formula: C₂₆H₂₈N₂O₃

SMILES:

O(CC(=O)Nc1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1)c1ccccc1C

InChI:

InChI=1/C26H28N2O3/c1-18-8-5-6-11-23(18)31-17-24(29)27-21-9-7-10-22(16-21)28-25(30)19-12-14-20(15-13-19)26(2,3)4/h5-16H,17H2,1-4H3,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.725 kcal/mol

Physical Properties
Molecular Weight: 416.521 g/mol	logS: -7.58173	SlogP: 5.56232	Reactive groups: 0

Topological Properties
Globularity: 0.0241906	Sterimol/B1: 2.32181	Sterimol/B2: 4.95004	Sterimol/B3: 5.67391
Sterimol/B4: 5.79551	Sterimol/L: 23.0212

Surface and Volume Properties
Accessible surface: 753.514	Positive charged surface: 460.108	Negative charged surface: 293.406	Volume: 418.75
Hydrophobic surface: 617.928	Hydrophilic surface: 135.586

Pharmacophoric Properties
Hydrogen bond donors: 2	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.