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MMsINC code: MMs00711812

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

Oc1ccc([N+](=O)[O-])cc1CN(CCCC)C

InChI:

InChI=1/C12H18N2O3/c1-3-4-7-13(2)9-10-8-11(14(16)17)5-6-12(10)15/h5-6,8,15H,3-4,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3026 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -2.72881	SlogP: 2.7987	Reactive groups: 0

Topological Properties
Globularity: 0.0712073	Sterimol/B1: 2.30761	Sterimol/B2: 4.24439	Sterimol/B3: 4.25183
Sterimol/B4: 4.56838	Sterimol/L: 15.7676

Surface and Volume Properties
Accessible surface: 472.887	Positive charged surface: 302.439	Negative charged surface: 170.448	Volume: 233.75
Hydrophobic surface: 324.393	Hydrophilic surface: 148.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00711813
CHEMBRIDGE-ZINC02498733