MMsINC Database Search


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MMsINC code: MMs03213249

Type: Ionized
Formula: C₁₂H₁₉N₂+

SMILES:

[NH2+]1CC(N(C(C1)C)c1ccccc1)C

InChI:

InChI=1/C12H18N2/c1-10-8-13-9-11(2)14(10)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5251 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.8581	SlogP: 0.847	Reactive groups: 0

Topological Properties
Globularity: 0.237281	Sterimol/B1: 2.37499	Sterimol/B2: 3.50353	Sterimol/B3: 3.68889
Sterimol/B4: 6.78601	Sterimol/L: 11.8044

Surface and Volume Properties
Accessible surface: 409.494	Positive charged surface: 306.48	Negative charged surface: 103.014	Volume: 216.625
Hydrophobic surface: 325.4	Hydrophilic surface: 84.094

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:

MMs03213248
PUBCHEM-ZINC05141609