MMsINC Database Search


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MMsINC code: MMs00563258

Type: Neutral
Formula: C₂₅H₁₉N₃O₃

SMILES:

O=C1Nc2c(N(C1)C(=O)C(=O)c1c3c(n(C)c1-c1ccccc1)cccc3)cccc2

InChI:

InChI=1/C25H19N3O3/c1-27-19-13-7-5-11-17(19)22(23(27)16-9-3-2-4-10-16)24(30)25(31)28-15-21(29)26-18-12-6-8-14-20(18)28/h2-14H,15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.927 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.51025	SlogP: 4.3725	Reactive groups: 0

Topological Properties
Globularity: 0.135934	Sterimol/B1: 2.82151	Sterimol/B2: 5.37502	Sterimol/B3: 6.40295
Sterimol/B4: 7.21589	Sterimol/L: 14.7878

Surface and Volume Properties
Accessible surface: 628.277	Positive charged surface: 346.837	Negative charged surface: 277.249	Volume: 383.75
Hydrophobic surface: 511.082	Hydrophilic surface: 117.195

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.