MMsINC Database Search


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MMsINC code: MMs03798848

Type: Neutral
Formula: C₂₁H₁₉N₃O₂

SMILES:

O(CCCC)c1ccccc1\C=C(\C#N)/c1nc(O)c2c(n1)cccc2

InChI:

InChI=1/C21H19N3O2/c1-2-3-12-26-19-11-7-4-8-15(19)13-16(14-22)20-23-18-10-6-5-9-17(18)21(25)24-20/h4-11,13H,2-3,12H2,1H3,(H,23,24,25)/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3712 kcal/mol

Physical Properties
Molecular Weight: 345.402 g/mol	logS: -5.64437	SlogP: 4.57848	Reactive groups: 0

Topological Properties
Globularity: 0.0734659	Sterimol/B1: 3.85985	Sterimol/B2: 4.54148	Sterimol/B3: 5.57545
Sterimol/B4: 6.23192	Sterimol/L: 18.7589

Surface and Volume Properties
Accessible surface: 635.263	Positive charged surface: 383.943	Negative charged surface: 248.007	Volume: 339.625
Hydrophobic surface: 461.947	Hydrophilic surface: 173.316

Pharmacophoric Properties
Hydrogen bond donors: 1	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.