MMsINC Database Search


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MMsINC code: MMs02232050

Type: Neutral
Formula: C₁₅H₂₃N₂+

SMILES:

[NH+](=C(\N1CCCCC1)/c1ccccc1)/C(C)C

InChI:

InChI=1/C15H22N2/c1-13(2)16-15(14-9-5-3-6-10-14)17-11-7-4-8-12-17/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3/p+1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5753 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -2.90397	SlogP: 1.4081	Reactive groups: 0

Topological Properties
Globularity: 0.22977	Sterimol/B1: 2.43192	Sterimol/B2: 2.89316	Sterimol/B3: 4.58304
Sterimol/B4: 8.41891	Sterimol/L: 11.312

Surface and Volume Properties
Accessible surface: 486.535	Positive charged surface: 363.918	Negative charged surface: 122.617	Volume: 261.875
Hydrophobic surface: 429.844	Hydrophilic surface: 56.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02232051
NCID-ZINC01572226