MMsINC Database Search


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MMsINC code: MMs02686799

Type: Neutral
Formula: C₁₃H₁₆N₂O₂

SMILES:

O=[N+]([O-])\C=C\c1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C13H16N2O2/c16-15(17)11-8-12-4-6-13(7-5-12)14-9-2-1-3-10-14/h4-8,11H,1-3,9-10H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.244 kcal/mol

Physical Properties
Molecular Weight: 232.283 g/mol	logS: -3.07328	SlogP: 2.9243	Reactive groups: 1

Topological Properties
Globularity: 0.0317823	Sterimol/B1: 2.44072	Sterimol/B2: 2.64846	Sterimol/B3: 3.39972
Sterimol/B4: 5.36444	Sterimol/L: 15.5223

Surface and Volume Properties
Accessible surface: 457.125	Positive charged surface: 274.556	Negative charged surface: 182.569	Volume: 227.625
Hydrophobic surface: 355.913	Hydrophilic surface: 101.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.