MMsINC Database Search


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MMsINC code: MMs00816956

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

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

InChI:

InChI=1/C20H19N3O/c1-3-14(2)24-19-11-7-4-8-15(19)12-16(13-21)20-22-17-9-5-6-10-18(17)23-20/h4-12,14H,3H2,1-2H3,(H,22,23)/b16-12+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8434 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.17721	SlogP: 4.80438	Reactive groups: 0

Topological Properties
Globularity: 0.0717391	Sterimol/B1: 2.08009	Sterimol/B2: 2.46572	Sterimol/B3: 5.55464
Sterimol/B4: 8.57315	Sterimol/L: 16.0599

Surface and Volume Properties
Accessible surface: 594.619	Positive charged surface: 355.842	Negative charged surface: 238.777	Volume: 321.125
Hydrophobic surface: 461.608	Hydrophilic surface: 133.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.