MMsINC Database Search


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MMsINC code: MMs00816942

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O(CC(C)C)c1ccc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H19N3O/c1-14(2)13-24-17-9-7-15(8-10-17)11-16(12-21)20-22-18-5-3-4-6-19(18)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)=86.1303 kcal/mol

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

Topological Properties
Globularity: 0.0558532	Sterimol/B1: 2.47654	Sterimol/B2: 4.64982	Sterimol/B3: 5.22371
Sterimol/B4: 6.62742	Sterimol/L: 15.7692

Surface and Volume Properties
Accessible surface: 595.919	Positive charged surface: 367.863	Negative charged surface: 228.056	Volume: 320
Hydrophobic surface: 452.651	Hydrophilic surface: 143.268

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.