MMsINC Database Search


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MMsINC code: MMs00114936

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[nH+]1c2c(n(CC=C)c1CC)cccc2

InChI:

InChI=1/C12H14N2/c1-3-9-14-11-8-6-5-7-10(11)13-12(14)4-2/h3,5-8H,1,4,9H2,2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.089 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.36449	SlogP: 2.47017	Reactive groups: 0

Topological Properties
Globularity: 0.118039	Sterimol/B1: 2.32022	Sterimol/B2: 3.12135	Sterimol/B3: 3.70912
Sterimol/B4: 7.21439	Sterimol/L: 11.7714

Surface and Volume Properties
Accessible surface: 412.891	Positive charged surface: 271.538	Negative charged surface: 141.352	Volume: 206.625
Hydrophobic surface: 300.414	Hydrophilic surface: 112.477

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

MMs00114937
ASINEX-ZINC00305692