MMsINC Database Search


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MMsINC code: MMs03316179

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(N(CC)c1ccccc1)Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O3/c1-2-17(14-9-4-3-5-10-14)16(19)12-13-8-6-7-11-15(13)18(20)21/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.538 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.42779	SlogP: 3.19037	Reactive groups: 0

Topological Properties
Globularity: 0.196362	Sterimol/B1: 2.50482	Sterimol/B2: 3.55565	Sterimol/B3: 5.41458
Sterimol/B4: 6.93304	Sterimol/L: 14.0377

Surface and Volume Properties
Accessible surface: 509.491	Positive charged surface: 268.387	Negative charged surface: 241.104	Volume: 271.375
Hydrophobic surface: 411.523	Hydrophilic surface: 97.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.