MMsINC Database Search


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MMsINC code: MMs03264073

Type: Ionized
Formula: C₁₂H₁₉N₂+

SMILES:

[NH+]1(CCCCC1)CCc1cccnc1

InChI:

InChI=1/C12H18N2/c1-2-8-14(9-3-1)10-6-12-5-4-7-13-11-12/h4-5,7,11H,1-3,6,8-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.862 kcal/mol

Physical Properties
Molecular Weight: 191.298 g/mol	logS: -0.78942	SlogP: 0.69287	Reactive groups: 0

Topological Properties
Globularity: 0.0780895	Sterimol/B1: 2.61318	Sterimol/B2: 2.90217	Sterimol/B3: 3.909
Sterimol/B4: 4.38713	Sterimol/L: 14.3411

Surface and Volume Properties
Accessible surface: 432.387	Positive charged surface: 350.132	Negative charged surface: 82.2542	Volume: 213.375
Hydrophobic surface: 390.786	Hydrophilic surface: 41.601

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

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Parent related molecule:

MMs03264072
PUBCHEM-ZINC05420951