MMsINC Database Search


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MMsINC code: MMs01605818

Type: Tautomer
Formula: C₂₅H₁₉N₃O₃

SMILES:

O(C(=O)c1cc2nc(n(c2cc1)-c1ccccc1)C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.208 kcal/mol

Physical Properties
Molecular Weight: 409.445 g/mol	logS: -6.28562	SlogP: 4.85492	Reactive groups: 0

Topological Properties
Globularity: 0.0135555	Sterimol/B1: 2.75471	Sterimol/B2: 3.31064	Sterimol/B3: 3.53776
Sterimol/B4: 7.53249	Sterimol/L: 20.4703

Surface and Volume Properties
Accessible surface: 706.682	Positive charged surface: 383.181	Negative charged surface: 317.404	Volume: 387.125
Hydrophobic surface: 563.484	Hydrophilic surface: 143.198

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: 0

search links for this molecule:

Parent related molecule:

MMs01605817
ENAMINE-ZINC05267373