MMsINC Database Search


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MMsINC code: MMs00821117

Type: Ionized
Formula: C₁₄H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1\C=C\C[NH+]1CCCCC1

InChI:

InChI=1/C14H18N2O2/c17-16(18)14-9-3-2-7-13(14)8-6-12-15-10-4-1-5-11-15/h2-3,6-9H,1,4-5,10-12H2/p+1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5758 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.28214	SlogP: 1.6768	Reactive groups: 0

Topological Properties
Globularity: 0.0543186	Sterimol/B1: 2.55023	Sterimol/B2: 2.74892	Sterimol/B3: 3.62079
Sterimol/B4: 6.68149	Sterimol/L: 14.5347

Surface and Volume Properties
Accessible surface: 494.561	Positive charged surface: 325.174	Negative charged surface: 169.387	Volume: 252.25
Hydrophobic surface: 391.465	Hydrophilic surface: 103.096

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

MMs00821116
CHEMBRIDGE-ZINC04988997