MMsINC Database Search


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MMsINC code: MMs00083481

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

OC(CN1CCc2c1cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O3/c19-16(13-5-7-14(8-6-13)18(20)21)11-17-10-9-12-3-1-2-4-15(12)17/h1-8,16,19H,9-11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.737 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.85175	SlogP: 2.78637	Reactive groups: 0

Topological Properties
Globularity: 0.116322	Sterimol/B1: 2.38499	Sterimol/B2: 3.66237	Sterimol/B3: 4.12238
Sterimol/B4: 6.52086	Sterimol/L: 14.7711

Surface and Volume Properties
Accessible surface: 510.162	Positive charged surface: 271.216	Negative charged surface: 238.946	Volume: 266.125
Hydrophobic surface: 373.124	Hydrophilic surface: 137.038

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

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.