MMsINC Database Search


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MMsINC code: MMs01329714

Type: Tautomer
Formula: C₁₂H₁₉N₂+

SMILES:

[nH+]1ccc(cc1NC1CCCCC1)C

InChI:

InChI=1/C12H18N2/c1-10-7-8-13-12(9-10)14-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7409 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -2.15513	SlogP: 2.55372	Reactive groups: 0

Topological Properties
Globularity: 0.0854888	Sterimol/B1: 2.04632	Sterimol/B2: 2.84586	Sterimol/B3: 3.78201
Sterimol/B4: 6.10684	Sterimol/L: 12.8344

Surface and Volume Properties
Accessible surface: 436.107	Positive charged surface: 350.447	Negative charged surface: 85.6597	Volume: 214.25
Hydrophobic surface: 368.279	Hydrophilic surface: 67.828

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:

Parent related molecule:

MMs01329713
ENAMINE-ZINC03249324