MMsINC Database Search


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MMsINC code: MMs03937227

Type: Neutral
Formula: C₁₉H₂₇N₃

SMILES:

N12C(=Nc3c(cccc3)C1=N)CCCCCCCCCCC2

InChI:

InChI=1/C19H27N3/c20-19-16-12-9-10-13-17(16)21-18-14-8-6-4-2-1-3-5-7-11-15-22(18)19/h9-10,12-13,20H,1-8,11,14-15H2/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0216 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -6.01361	SlogP: 5.27217	Reactive groups: 0

Topological Properties
Globularity: 0.0653812	Sterimol/B1: 2.57853	Sterimol/B2: 3.80729	Sterimol/B3: 4.75936
Sterimol/B4: 5.58273	Sterimol/L: 15.2506

Surface and Volume Properties
Accessible surface: 528.798	Positive charged surface: 368.233	Negative charged surface: 160.565	Volume: 320.5
Hydrophobic surface: 474.97	Hydrophilic surface: 53.828

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.