MMsINC Database Search


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MMsINC code: MMs00591157

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O=C(N(CCc1ccc([n+]([O-])c1)C)C)C

InChI:

InChI=1/C11H16N2O2/c1-9-4-5-11(8-13(9)15)6-7-12(3)10(2)14/h4-5,8H,6-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1311 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -0.88239	SlogP: 0.64919	Reactive groups: 0

Topological Properties
Globularity: 0.0357307	Sterimol/B1: 2.32625	Sterimol/B2: 3.11874	Sterimol/B3: 3.87015
Sterimol/B4: 4.06861	Sterimol/L: 14.024

Surface and Volume Properties
Accessible surface: 440.098	Positive charged surface: 273.44	Negative charged surface: 166.659	Volume: 212.125
Hydrophobic surface: 369.763	Hydrophilic surface: 70.335

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.