MMsINC Database Search


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MMsINC code: MMs00360545

Type: Neutral
Formula: C₂₀H₁₉N₃O

SMILES:

O(CCC)c1ccccc1\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1208 kcal/mol

Physical Properties
Molecular Weight: 317.392 g/mol	logS: -5.32392	SlogP: 4.7243	Reactive groups: 0

Topological Properties
Globularity: 0.022701	Sterimol/B1: 2.55544	Sterimol/B2: 2.89391	Sterimol/B3: 3.4078
Sterimol/B4: 9.54168	Sterimol/L: 17.1184

Surface and Volume Properties
Accessible surface: 613.475	Positive charged surface: 378.296	Negative charged surface: 235.179	Volume: 323.5
Hydrophobic surface: 499.737	Hydrophilic surface: 113.738

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.