MMsINC Database Search


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MMsINC code: MMs03236026

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1nn(c2c1cccc2)C(CC)(CC)c1ccccc1

InChI:

InChI=1/C17H19N3/c1-3-17(4-2,14-10-6-5-7-11-14)20-16-13-9-8-12-15(16)18-19-20/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9121 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -3.87653	SlogP: 4.3064	Reactive groups: 0

Topological Properties
Globularity: 0.334803	Sterimol/B1: 2.05939	Sterimol/B2: 3.59039	Sterimol/B3: 6.12704
Sterimol/B4: 6.80687	Sterimol/L: 12.1685

Surface and Volume Properties
Accessible surface: 477.374	Positive charged surface: 271.738	Negative charged surface: 205.636	Volume: 276
Hydrophobic surface: 397.434	Hydrophilic surface: 79.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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.