MMsINC Database Search


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MMsINC code: MMs00678295

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccccc3OC)c(cc1)C)cc(cc2)C(C)C

InChI:

InChI=1/C25H24N2O3/c1-15(2)17-11-12-23-21(13-17)27-25(30-23)18-10-9-16(3)20(14-18)26-24(28)19-7-5-6-8-22(19)29-4/h5-15H,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.722 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -8.38575	SlogP: 6.18752	Reactive groups: 0

Topological Properties
Globularity: 0.024053	Sterimol/B1: 2.48481	Sterimol/B2: 3.22957	Sterimol/B3: 3.96092
Sterimol/B4: 10.2896	Sterimol/L: 19.7918

Surface and Volume Properties
Accessible surface: 715.827	Positive charged surface: 465.063	Negative charged surface: 250.764	Volume: 396.25
Hydrophobic surface: 611.668	Hydrophilic surface: 104.159

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.