MMsINC Database Search


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MMsINC code: MMs00363812

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

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

InChI:

InChI=1/C20H19N3O/c1-2-3-12-24-17-10-8-15(9-11-17)13-16(14-21)20-22-18-6-4-5-7-19(18)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)=78.6669 kcal/mol

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

Topological Properties
Globularity: 0.0115983	Sterimol/B1: 2.59875	Sterimol/B2: 3.28886	Sterimol/B3: 3.38795
Sterimol/B4: 5.55009	Sterimol/L: 21.0352

Surface and Volume Properties
Accessible surface: 614.309	Positive charged surface: 377.013	Negative charged surface: 237.296	Volume: 322.875
Hydrophobic surface: 494.041	Hydrophilic surface: 120.268

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.