MMsINC Database Search


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MMsINC code: MMs00689539

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)COc3ccccc3C)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C25H24N2O3/c1-15-11-18(4)24-21(12-15)27-25(30-24)19-10-9-16(2)20(13-19)26-23(28)14-29-22-8-6-5-7-17(22)3/h5-13H,14H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.162 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -7.70269	SlogP: 5.74598	Reactive groups: 0

Topological Properties
Globularity: 0.0152518	Sterimol/B1: 2.56799	Sterimol/B2: 2.98025	Sterimol/B3: 3.83696
Sterimol/B4: 10.6237	Sterimol/L: 19.8218

Surface and Volume Properties
Accessible surface: 734.659	Positive charged surface: 451.973	Negative charged surface: 282.687	Volume: 396.75
Hydrophobic surface: 661.703	Hydrophilic surface: 72.956

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.