MMsINC Database Search


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MMsINC code: MMs03451869

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

n1ccn(c1)Cc1cc(NC\C=C\c2ccccc2)ccc1

InChI:

InChI=1/C19H19N3/c1-2-6-17(7-3-1)9-5-11-21-19-10-4-8-18(14-19)15-22-13-12-20-16-22/h1-10,12-14,16,21H,11,15H2/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1205 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -3.72119	SlogP: 4.3231	Reactive groups: 0

Topological Properties
Globularity: 0.0602313	Sterimol/B1: 3.52152	Sterimol/B2: 4.0879	Sterimol/B3: 4.17489
Sterimol/B4: 6.2731	Sterimol/L: 17.6926

Surface and Volume Properties
Accessible surface: 585.883	Positive charged surface: 372.028	Negative charged surface: 213.855	Volume: 306.5
Hydrophobic surface: 508.967	Hydrophilic surface: 76.916

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