MMsINC Database Search


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MMsINC code: MMs00275158

Type: Ionized
Formula: C₁₅H₁₇N₂O₂+

SMILES:

O=[N+]([O-])c1ccccc1C[NH2+]CCc1ccccc1

InChI:

InChI=1/C15H16N2O2/c18-17(19)15-9-5-4-8-14(15)12-16-11-10-13-6-2-1-3-7-13/h1-9,16H,10-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5383 kcal/mol

Physical Properties
Molecular Weight: 257.313 g/mol	logS: -3.72059	SlogP: 2.16727	Reactive groups: 0

Topological Properties
Globularity: 0.0344844	Sterimol/B1: 2.89064	Sterimol/B2: 3.55588	Sterimol/B3: 3.89158
Sterimol/B4: 5.02059	Sterimol/L: 16.6565

Surface and Volume Properties
Accessible surface: 509.023	Positive charged surface: 287.092	Negative charged surface: 221.93	Volume: 258.875
Hydrophobic surface: 424.532	Hydrophilic surface: 84.491

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

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Parent related molecule:

MMs00275157
ASINEX-ZINC02573281