MMsINC Database Search


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MMsINC code: MMs00821274

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)CN1CCC(CC1)C

InChI:

InChI=1/C13H18N2O2/c1-11-6-8-14(9-7-11)10-12-2-4-13(5-3-12)15(16)17/h2-5,11H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6969 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -3.31593	SlogP: 3.0931	Reactive groups: 0

Topological Properties
Globularity: 0.111189	Sterimol/B1: 2.49793	Sterimol/B2: 2.72296	Sterimol/B3: 4.32488
Sterimol/B4: 5.34636	Sterimol/L: 14.5145

Surface and Volume Properties
Accessible surface: 454.926	Positive charged surface: 289.906	Negative charged surface: 165.02	Volume: 232.625
Hydrophobic surface: 345.752	Hydrophilic surface: 109.174

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

MMs00821275
CHEMBRIDGE-ZINC04989133