MMsINC Database Search


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MMsINC code: MMs00020707

Type: Ionized
Formula: C₁₂H₁₉N₂+

SMILES:

[NH+]1(CCN(CC1)C)Cc1ccccc1

InChI:

InChI=1/C12H18N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4251 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -1.27867	SlogP: 0.2833	Reactive groups: 0

Topological Properties
Globularity: 0.131881	Sterimol/B1: 2.86612	Sterimol/B2: 3.46691	Sterimol/B3: 4.07177
Sterimol/B4: 4.94155	Sterimol/L: 13.4996

Surface and Volume Properties
Accessible surface: 424.766	Positive charged surface: 340.699	Negative charged surface: 84.0672	Volume: 218.5
Hydrophobic surface: 402.56	Hydrophilic surface: 22.206

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

search links for this molecule:

Parent related molecule:

MMs00020705
ALFAAESAR-ZINC00237662