MMsINC Database Search


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MMsINC code: MMs02644175

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCCCCC1

InChI:

InChI=1/C13H18N2O2/c16-15(17)13-7-5-12(6-8-13)11-14-9-3-1-2-4-10-14/h5-8H,1-4,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8003 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.00248	SlogP: 3.2372	Reactive groups: 0

Topological Properties
Globularity: 0.151979	Sterimol/B1: 2.73508	Sterimol/B2: 2.75312	Sterimol/B3: 4.52648
Sterimol/B4: 5.36428	Sterimol/L: 13.5057

Surface and Volume Properties
Accessible surface: 448.412	Positive charged surface: 281.298	Negative charged surface: 167.114	Volume: 232.25
Hydrophobic surface: 359.8	Hydrophilic surface: 88.612

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

MMs02644176
PUBCHEM-ZINC00239350