MMsINC Database Search


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MMsINC code: MMs00820537

Type: Ionized
Formula: C₁₆H₁₉N₂O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)C[NH+](Cc1ccccc1)CC

InChI:

InChI=1/C16H18N2O2/c1-2-17(12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)18(19)20/h3-11H,2,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3378 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -4.11728	SlogP: 2.7326	Reactive groups: 0

Topological Properties
Globularity: 0.183939	Sterimol/B1: 2.21252	Sterimol/B2: 2.29433	Sterimol/B3: 5.39788
Sterimol/B4: 7.88597	Sterimol/L: 14.2361

Surface and Volume Properties
Accessible surface: 518.359	Positive charged surface: 288.148	Negative charged surface: 230.211	Volume: 279.875
Hydrophobic surface: 400.154	Hydrophilic surface: 118.205

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:

MMs00820536
CHEMBRIDGE-ZINC04987898