MMsINC Database Search


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MMsINC code: MMs01235747

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O(c1cc(ccc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)N(C)C)c1ccccc1

InChI:

InChI=1/C25H24N2O3/c1-18-12-14-20(15-13-18)24(28)26-23(25(29)27(2)3)17-19-8-7-11-22(16-19)30-21-9-5-4-6-10-21/h4-17H,1-3H3,(H,26,28)/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.39 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.19349	SlogP: 4.64642	Reactive groups: 0

Topological Properties
Globularity: 0.0706644	Sterimol/B1: 2.72355	Sterimol/B2: 3.36689	Sterimol/B3: 4.29452
Sterimol/B4: 8.5087	Sterimol/L: 19.6553

Surface and Volume Properties
Accessible surface: 701.037	Positive charged surface: 432.675	Negative charged surface: 268.362	Volume: 397.75
Hydrophobic surface: 658.538	Hydrophilic surface: 42.499

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.