MMsINC Database Search


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MMsINC code: MMs00083482

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.009 kcal/mol

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

Topological Properties
Globularity: 0.117012	Sterimol/B1: 2.35303	Sterimol/B2: 3.61979	Sterimol/B3: 4.19728
Sterimol/B4: 6.61761	Sterimol/L: 14.5852

Surface and Volume Properties
Accessible surface: 508.418	Positive charged surface: 270.209	Negative charged surface: 238.209	Volume: 267.875
Hydrophobic surface: 371.632	Hydrophilic surface: 136.786

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.