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MMsINC code: MMs02640722

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)CN(CC(C)=C)CC

InChI:

InChI=1/C13H18N2O2/c1-4-14(9-11(2)3)10-12-6-5-7-13(8-12)15(16)17/h5-8H,2,4,9-10H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1785 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.88695	SlogP: 3.2592	Reactive groups: 0

Topological Properties
Globularity: 0.152465	Sterimol/B1: 2.402	Sterimol/B2: 2.42777	Sterimol/B3: 4.43087
Sterimol/B4: 7.03311	Sterimol/L: 13.3785

Surface and Volume Properties
Accessible surface: 465.751	Positive charged surface: 257.171	Negative charged surface: 208.58	Volume: 241.625
Hydrophobic surface: 318.291	Hydrophilic surface: 147.46

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

MMs02640723
PUBCHEM-ZINC00215835