MMsINC Database Search


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MMsINC code: MMs03062356

Type: Ionized
Formula: C₁₁H₁₆N+

SMILES:

[NH2+]1CCC(C)C1c1ccccc1

InChI:

InChI=1/C11H15N/c1-9-7-8-12-11(9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3/p+1/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.621 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.85514	SlogP: 1.4264	Reactive groups: 0

Topological Properties
Globularity: 0.208582	Sterimol/B1: 2.30227	Sterimol/B2: 2.36403	Sterimol/B3: 4.76784
Sterimol/B4: 4.9697	Sterimol/L: 10.9781

Surface and Volume Properties
Accessible surface: 379.033	Positive charged surface: 269.058	Negative charged surface: 109.974	Volume: 185.625
Hydrophobic surface: 316.652	Hydrophilic surface: 62.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs03062355
PUBCHEM-ZINC03733551