MMsINC Database Search


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MMsINC code: MMs00074617

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O(C)c1ccccc1CNc1nc2c(n1CC=C)cccc2

InChI:

InChI=1/C18H19N3O/c1-3-12-21-16-10-6-5-9-15(16)20-18(21)19-13-14-8-4-7-11-17(14)22-2/h3-11H,1,12-13H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5513 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.4113	SlogP: 4.3758	Reactive groups: 0

Topological Properties
Globularity: 0.145939	Sterimol/B1: 2.26411	Sterimol/B2: 3.52192	Sterimol/B3: 6.88442
Sterimol/B4: 7.27755	Sterimol/L: 15.6908

Surface and Volume Properties
Accessible surface: 573.403	Positive charged surface: 371.412	Negative charged surface: 201.991	Volume: 301.75
Hydrophobic surface: 480.806	Hydrophilic surface: 92.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.