MMsINC Database Search


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MMsINC code: MMs02709651

Type: Neutral
Formula: C₁₉H₁₉N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\c1ccc(N2CCCC2)cc1

InChI:

InChI=1/C19H19N3/c1-2-6-19-18(5-1)15(14-21-19)13-20-16-7-9-17(10-8-16)22-11-3-4-12-22/h1-2,5-10,13-14,21H,3-4,11-12H2/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.364 kcal/mol

Physical Properties
Molecular Weight: 289.382 g/mol	logS: -4.07931	SlogP: 4.5187	Reactive groups: 0

Topological Properties
Globularity: 0.0281665	Sterimol/B1: 2.52578	Sterimol/B2: 2.66725	Sterimol/B3: 3.8164
Sterimol/B4: 6.94684	Sterimol/L: 17.5713

Surface and Volume Properties
Accessible surface: 555.86	Positive charged surface: 357.008	Negative charged surface: 192.821	Volume: 298.625
Hydrophobic surface: 475.915	Hydrophilic surface: 79.945

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.