MMsINC Database Search


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MMsINC code: MMs00356301

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C(NCCc1ccccc1)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3/c1-12-11-14(7-8-15(12)18(20)21)16(19)17-10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4202 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -4.31108	SlogP: 2.87569	Reactive groups: 0

Topological Properties
Globularity: 0.039012	Sterimol/B1: 2.41546	Sterimol/B2: 3.5694	Sterimol/B3: 3.69275
Sterimol/B4: 5.79156	Sterimol/L: 17.9764

Surface and Volume Properties
Accessible surface: 532.315	Positive charged surface: 276.032	Negative charged surface: 256.283	Volume: 272.25
Hydrophobic surface: 414.981	Hydrophilic surface: 117.334

Pharmacophoric Properties
Hydrogen bond donors: 1	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.