MMsINC Database Search


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MMsINC code: MMs00079910

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH3+]CCc1c2c(n(C)c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1429 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -1.58418	SlogP: 1.63029	Reactive groups: 0

Topological Properties
Globularity: 0.0651065	Sterimol/B1: 2.08182	Sterimol/B2: 2.53772	Sterimol/B3: 2.97856
Sterimol/B4: 8.17624	Sterimol/L: 11.5408

Surface and Volume Properties
Accessible surface: 419.026	Positive charged surface: 315.649	Negative charged surface: 98.8184	Volume: 210.25
Hydrophobic surface: 332.925	Hydrophilic surface: 86.101

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs00079911
ASINEX-ZINC00129265