MMsINC Database Search


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MMsINC code: MMs01233456

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[nH+]1c2c([nH]c1CC(C)(C)C)cccc2

InChI:

InChI=1/C12H16N2/c1-12(2,3)8-11-13-9-6-4-5-7-10(9)14-11/h4-7H,8H2,1-3H3,(H,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5827 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -3.51991	SlogP: 2.57057	Reactive groups: 0

Topological Properties
Globularity: 0.0929833	Sterimol/B1: 2.29201	Sterimol/B2: 2.76077	Sterimol/B3: 4.17012
Sterimol/B4: 5.26616	Sterimol/L: 12.8851

Surface and Volume Properties
Accessible surface: 422.958	Positive charged surface: 291.129	Negative charged surface: 131.829	Volume: 209.125
Hydrophobic surface: 322.074	Hydrophilic surface: 100.884

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

MMs01233457
ENAMINE-ZINC00572583