MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02361656

Type: Neutral
Formula: C₁₇H₂₂N₃+

SMILES:

[NH2+]=C(N)c1cc(ccc1)CCCCc1ccc(N)cc1

InChI:

InChI=1/C17H21N3/c18-16-10-8-13(9-11-16)4-1-2-5-14-6-3-7-15(12-14)17(19)20/h3,6-12H,1-2,4-5,18H2,(H3,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6507 kcal/mol

Physical Properties
Molecular Weight: 268.384 g/mol	logS: -5.05599	SlogP: 1.29854	Reactive groups: 0

Topological Properties
Globularity: 0.0351569	Sterimol/B1: 2.48636	Sterimol/B2: 3.11111	Sterimol/B3: 3.27966
Sterimol/B4: 6.61501	Sterimol/L: 17.7889

Surface and Volume Properties
Accessible surface: 569.358	Positive charged surface: 404.285	Negative charged surface: 165.073	Volume: 289.375
Hydrophobic surface: 381.363	Hydrophilic surface: 187.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02361657
NCID-ZINC01749238