MMsINC Database Search


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MMsINC code: MMs01080788

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1nc2c(nc1)cccc2)CC(=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H20N2O3/c1-16-7-8-20(13-17(16)2)24(28)15-30-25(29)19-11-9-18(10-12-19)23-14-26-21-5-3-4-6-22(21)27-23/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.841 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.50808	SlogP: 4.95334	Reactive groups: 0

Topological Properties
Globularity: 0.00221061	Sterimol/B1: 2.37939	Sterimol/B2: 2.51211	Sterimol/B3: 3.81849
Sterimol/B4: 5.02007	Sterimol/L: 23.8582

Surface and Volume Properties
Accessible surface: 700.273	Positive charged surface: 393.209	Negative charged surface: 301.868	Volume: 384.875
Hydrophobic surface: 583.589	Hydrophilic surface: 116.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.