MMsINC Database Search


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MMsINC code: MMs03278298

Type: Neutral
Formula: C₁₇H₁₉N₃

SMILES:

n1nn(c2c1cccc2)Cc1ccc(cc1)CCCC

InChI:

InChI=1/C17H19N3/c1-2-3-6-14-9-11-15(12-10-14)13-20-17-8-5-4-7-16(17)18-19-20/h4-5,7-12H,2-3,6,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4793 kcal/mol

Physical Properties
Molecular Weight: 265.36 g/mol	logS: -4.83815	SlogP: 4.08857	Reactive groups: 0

Topological Properties
Globularity: 0.0608416	Sterimol/B1: 3.33273	Sterimol/B2: 3.88484	Sterimol/B3: 3.92703
Sterimol/B4: 4.9176	Sterimol/L: 16.9636

Surface and Volume Properties
Accessible surface: 532.058	Positive charged surface: 318.671	Negative charged surface: 213.387	Volume: 279.625
Hydrophobic surface: 440.767	Hydrophilic surface: 91.291

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.