MMsINC Database Search


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MMsINC code: MMs02006059

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]=1CCCC=1Nc1ccccc1CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.657 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.56557	SlogP: 0.93377	Reactive groups: 0

Topological Properties
Globularity: 0.0721492	Sterimol/B1: 2.37415	Sterimol/B2: 2.51015	Sterimol/B3: 3.55918
Sterimol/B4: 7.47818	Sterimol/L: 11.7912

Surface and Volume Properties
Accessible surface: 424.184	Positive charged surface: 316.272	Negative charged surface: 107.913	Volume: 208.625
Hydrophobic surface: 360.086	Hydrophilic surface: 64.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs02006060
IFLAB-ZINC03866637