MMsINC Database Search


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MMsINC code: MMs02319722

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH2+](C(C)C)CC=C=Nc1ccccc1

InChI:

InChI=1/C12H16N2/c1-11(2)13-9-6-10-14-12-7-4-3-5-8-12/h3-8,11,13H,9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.6169 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.04013	SlogP: 1.5158	Reactive groups: 0

Topological Properties
Globularity: 0.0575201	Sterimol/B1: 2.03294	Sterimol/B2: 3.2688	Sterimol/B3: 3.33125
Sterimol/B4: 6.18922	Sterimol/L: 14.5385

Surface and Volume Properties
Accessible surface: 460.001	Positive charged surface: 309.03	Negative charged surface: 150.971	Volume: 215.375
Hydrophobic surface: 364.799	Hydrophilic surface: 95.202

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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Ions/Tautomers related molecules

MMs02319723
NCID-ZINC01686951