MMsINC Database Search


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MMsINC code: MMs00830319

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OCc1ccccc1C[NH+]1CCCCC1

InChI:

InChI=1/C13H19NO/c15-11-13-7-3-2-6-12(13)10-14-8-4-1-5-9-14/h2-3,6-7,15H,1,4-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2688 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -1.75711	SlogP: 1.2805	Reactive groups: 0

Topological Properties
Globularity: 0.183391	Sterimol/B1: 2.40298	Sterimol/B2: 3.66338	Sterimol/B3: 3.71604
Sterimol/B4: 5.91031	Sterimol/L: 12.2948

Surface and Volume Properties
Accessible surface: 425.978	Positive charged surface: 331.826	Negative charged surface: 94.1523	Volume: 226.25
Hydrophobic surface: 377.257	Hydrophilic surface: 48.721

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00830318
CHEMDIV-ZINC00064913