MMsINC Database Search


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MMsINC code: MMs00800590

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O(CC(C)C)c1ccccc1\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H19N3O/c1-14(2)13-24-19-10-6-3-7-15(19)11-16(12-21)20-22-17-8-4-5-9-18(17)23-20/h3-11,14H,13H2,1-2H3,(H,22,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1546 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.05177	SlogP: 4.66188	Reactive groups: 0

Topological Properties
Globularity: 0.0404358	Sterimol/B1: 2.57156	Sterimol/B2: 2.90495	Sterimol/B3: 3.69733
Sterimol/B4: 9.34656	Sterimol/L: 16.3682

Surface and Volume Properties
Accessible surface: 598.794	Positive charged surface: 359.6	Negative charged surface: 239.193	Volume: 323.125
Hydrophobic surface: 466.928	Hydrophilic surface: 131.866

Pharmacophoric Properties
Hydrogen bond donors: 2	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.