MMsINC Database Search


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MMsINC code: MMs02310531

Type: Neutral
Formula: C₁₁H₁₇N₂O₂+

SMILES:

OC(=O)C(N)c1ccc([N+](C)(C)C)cc1

InChI:

InChI=1/C11H16N2O2/c1-13(2,3)9-6-4-8(5-7-9)10(12)11(14)15/h4-7,10H,12H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.095 kcal/mol

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -0.84267	SlogP: 1.0632	Reactive groups: 0

Topological Properties
Globularity: 0.134109	Sterimol/B1: 2.1878	Sterimol/B2: 3.34941	Sterimol/B3: 3.81
Sterimol/B4: 4.69402	Sterimol/L: 11.7133

Surface and Volume Properties
Accessible surface: 419.271	Positive charged surface: 316.207	Negative charged surface: 103.064	Volume: 211.375
Hydrophobic surface: 225.916	Hydrophilic surface: 193.355

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02310532
NCID-ZINC01675145