MMsINC Database Search


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MMsINC code: MMs01893348

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

OCCNc1nc(c2c(CCCC2)c1C#N)-c1ccccc1

InChI:

InChI=1/C18H19N3O/c19-12-16-14-8-4-5-9-15(14)17(13-6-2-1-3-7-13)21-18(16)20-10-11-22/h1-3,6-7,22H,4-5,8-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8281 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.34082	SlogP: 2.90322	Reactive groups: 0

Topological Properties
Globularity: 0.0629087	Sterimol/B1: 2.37062	Sterimol/B2: 2.90847	Sterimol/B3: 3.18537
Sterimol/B4: 9.72497	Sterimol/L: 13.4924

Surface and Volume Properties
Accessible surface: 551.662	Positive charged surface: 369.176	Negative charged surface: 179.778	Volume: 293.75
Hydrophobic surface: 408.964	Hydrophilic surface: 142.698

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.