MMsINC Database Search


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MMsINC code: MMs00821069

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCCCC1C

InChI:

InChI=1/C13H18N2O2/c1-11-4-2-3-9-14(11)10-12-5-7-13(8-6-12)15(16)17/h5-8,11H,2-4,9-10H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7048 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.12792	SlogP: 3.2356	Reactive groups: 0

Topological Properties
Globularity: 0.11099	Sterimol/B1: 1.969	Sterimol/B2: 3.40988	Sterimol/B3: 3.4193
Sterimol/B4: 6.75762	Sterimol/L: 13.4906

Surface and Volume Properties
Accessible surface: 451.211	Positive charged surface: 273.338	Negative charged surface: 177.874	Volume: 232.875
Hydrophobic surface: 344.441	Hydrophilic surface: 106.77

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00821070
CHEMBRIDGE-ZINC04988962