MMsINC Database Search


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MMsINC code: MMs02748297

Type: Neutral
Formula: C₁₈H₁₉N₃

SMILES:

n1c2c(c(N)c(cc2C)C)c(Nc2ccccc2)cc1C

InChI:

InChI=1/C18H19N3/c1-11-9-12(2)18-16(17(11)19)15(10-13(3)20-18)21-14-7-5-4-6-8-14/h4-10H,19H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.526 kcal/mol

Physical Properties
Molecular Weight: 277.371 g/mol	logS: -3.94895	SlogP: 4.48586	Reactive groups: 0

Topological Properties
Globularity: 0.152271	Sterimol/B1: 2.1558	Sterimol/B2: 3.236	Sterimol/B3: 4.75615
Sterimol/B4: 9.82665	Sterimol/L: 13.6294

Surface and Volume Properties
Accessible surface: 520.22	Positive charged surface: 337.432	Negative charged surface: 180.171	Volume: 285
Hydrophobic surface: 474.976	Hydrophilic surface: 45.244

Pharmacophoric Properties
Hydrogen bond donors: 2	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.