MMsINC Database Search


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MMsINC code: MMs03808623

Type: Ionized
Formula: C₁₂H₁₇N₂+

SMILES:

[NH2+](CCC=N)C1CCc2c1cccc2

InChI:

InChI=1/C12H16N2/c13-8-3-9-14-12-7-6-10-4-1-2-5-11(10)12/h1-2,4-5,8,12-14H,3,6-7,9H2/p+1/b13-8-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1867 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.60186	SlogP: 1.37244	Reactive groups: 0

Topological Properties
Globularity: 0.102156	Sterimol/B1: 2.84212	Sterimol/B2: 3.12516	Sterimol/B3: 3.79744
Sterimol/B4: 6.22967	Sterimol/L: 12.924

Surface and Volume Properties
Accessible surface: 424.509	Positive charged surface: 300.59	Negative charged surface: 123.918	Volume: 209.375
Hydrophobic surface: 326.644	Hydrophilic surface: 97.865

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

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:

Parent related molecule:

MMs03808620
PUBCHEM-ZINC06583195