MMsINC Database Search


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MMsINC code: MMs00540863

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3862 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.36522	SlogP: 4.80598	Reactive groups: 0

Topological Properties
Globularity: 0.0272257	Sterimol/B1: 1.969	Sterimol/B2: 3.07045	Sterimol/B3: 3.29968
Sterimol/B4: 10.4877	Sterimol/L: 16.987

Surface and Volume Properties
Accessible surface: 614.209	Positive charged surface: 380.241	Negative charged surface: 233.967	Volume: 324
Hydrophobic surface: 500.161	Hydrophilic surface: 114.048

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.