MMsINC Database Search


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MMsINC code: MMs00025781

Type: Neutral
Formula: C₁₃H₂₂N+

SMILES:

[NH2+](C(C)c1ccccc1)C(CC)CC

InChI:

InChI=1/C13H21N/c1-4-13(5-2)14-11(3)12-9-7-6-8-10-12/h6-11,13-14H,4-5H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7891 kcal/mol

Physical Properties
Molecular Weight: 192.326 g/mol	logS: -2.48616	SlogP: 2.5951	Reactive groups: 0

Topological Properties
Globularity: 0.149993	Sterimol/B1: 2.50376	Sterimol/B2: 3.4966	Sterimol/B3: 3.78298
Sterimol/B4: 6.82887	Sterimol/L: 12.4323

Surface and Volume Properties
Accessible surface: 437.487	Positive charged surface: 298.614	Negative charged surface: 138.873	Volume: 231.625
Hydrophobic surface: 372.466	Hydrophilic surface: 65.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00025782
ALFAAESAR-ZINC05239987