MMsINC Database Search


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MMsINC code: MMs00714107

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C15H20N2O3/c1-3-5-12-16(4-2)15(18)11-10-13-8-6-7-9-14(13)17(19)20/h6-11H,3-5,12H2,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0293 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -4.09248	SlogP: 3.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0698881	Sterimol/B1: 2.25557	Sterimol/B2: 3.83692	Sterimol/B3: 4.88963
Sterimol/B4: 6.68596	Sterimol/L: 16.52

Surface and Volume Properties
Accessible surface: 544.052	Positive charged surface: 315.503	Negative charged surface: 228.549	Volume: 277.875
Hydrophobic surface: 398.99	Hydrophilic surface: 145.062

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.