MMsINC Database Search


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MMsINC code: MMs02401847

Type: Neutral
Formula: C₁₁H₁₇N₂O+

SMILES:

O=C(N(CC)CC)c1cc[n+](cc1)C

InChI:

InChI=1/C11H17N2O/c1-4-13(5-2)11(14)10-6-8-12(3)9-7-10/h6-9H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9183 kcal/mol

Physical Properties
Molecular Weight: 193.27 g/mol	logS: -0.69092	SlogP: 1.3523	Reactive groups: 0

Topological Properties
Globularity: 0.0648639	Sterimol/B1: 2.44782	Sterimol/B2: 3.02757	Sterimol/B3: 3.7476
Sterimol/B4: 5.69884	Sterimol/L: 13.076

Surface and Volume Properties
Accessible surface: 414.622	Positive charged surface: 325.997	Negative charged surface: 88.6252	Volume: 207.875
Hydrophobic surface: 288.076	Hydrophilic surface: 126.546

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