MMsINC Database Search


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MMsINC code: MMs02875618

Type: Ionized
Formula: C₁₆H₁₉N₂O+

SMILES:

O(CCC)c1ccc(cc1)-c1ccccc1C(=[NH2+])N

InChI:

InChI=1/C16H18N2O/c1-2-11-19-13-9-7-12(8-10-13)14-5-3-4-6-15(14)16(17)18/h3-10H,2,11H2,1H3,(H3,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3409 kcal/mol

Physical Properties
Molecular Weight: 255.341 g/mol	logS: -4.81911	SlogP: 1.6068	Reactive groups: 0

Topological Properties
Globularity: 0.0692487	Sterimol/B1: 2.59769	Sterimol/B2: 4.23679	Sterimol/B3: 4.63965
Sterimol/B4: 4.75807	Sterimol/L: 16.7826

Surface and Volume Properties
Accessible surface: 528.292	Positive charged surface: 372.648	Negative charged surface: 154.412	Volume: 269
Hydrophobic surface: 395.202	Hydrophilic surface: 133.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02875617
PUBCHEM-ZINC02136753