MMsINC Database Search


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MMsINC code: MMs02590477

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(CCC)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H19N3O2/c1-3-11-25-19-14(7-6-10-18(19)24-2)12-15(13-21)20-22-16-8-4-5-9-17(16)23-20/h4-10,12H,3,11H2,1-2H3,(H,22,23)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.075 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.90038	SlogP: 4.42448	Reactive groups: 0

Topological Properties
Globularity: 0.209039	Sterimol/B1: 2.26167	Sterimol/B2: 3.71566	Sterimol/B3: 6.50034
Sterimol/B4: 8.35896	Sterimol/L: 14.1306

Surface and Volume Properties
Accessible surface: 597.984	Positive charged surface: 395.989	Negative charged surface: 201.994	Volume: 330.625
Hydrophobic surface: 468.338	Hydrophilic surface: 129.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.