MMsINC Database Search


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MMsINC code: MMs02716317

Type: Neutral
Formula: C₂₅H₁₉N₃O₄

SMILES:

O(C(=O)c1nc(ccc1)-c1nc(cc(c1)-c1ccccc1)-c1nc(ccc1)C(OC)=O)C

InChI:

InChI=1/C25H19N3O4/c1-31-24(29)20-12-6-10-18(26-20)22-14-17(16-8-4-3-5-9-16)15-23(28-22)19-11-7-13-21(27-19)25(30)32-2/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.569 kcal/mol

Physical Properties
Molecular Weight: 425.444 g/mol	logS: -5.8341	SlogP: 4.4458	Reactive groups: 0

Topological Properties
Globularity: 0.00318788	Sterimol/B1: 2.37513	Sterimol/B2: 2.37551	Sterimol/B3: 6.91629
Sterimol/B4: 7.45118	Sterimol/L: 18.6329

Surface and Volume Properties
Accessible surface: 730.417	Positive charged surface: 436.062	Negative charged surface: 282.688	Volume: 404.875
Hydrophobic surface: 586.77	Hydrophilic surface: 143.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.