MMsINC Database Search


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MMsINC code: MMs01233017

Type: Neutral
Formula: C₁₂H₁₅N₂+

SMILES:

[nH+]1c2c(n(CC(C)=C)c1C)cccc2

InChI:

InChI=1/C12H14N2/c1-9(2)8-14-10(3)13-11-6-4-5-7-12(11)14/h4-7H,1,8H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.113 kcal/mol

Physical Properties
Molecular Weight: 187.266 g/mol	logS: -2.17967	SlogP: 2.60632	Reactive groups: 0

Topological Properties
Globularity: 0.153178	Sterimol/B1: 2.44861	Sterimol/B2: 2.98223	Sterimol/B3: 3.90542
Sterimol/B4: 7.3277	Sterimol/L: 10.9219

Surface and Volume Properties
Accessible surface: 406.623	Positive charged surface: 257.928	Negative charged surface: 148.696	Volume: 207.75
Hydrophobic surface: 323.806	Hydrophilic surface: 82.817

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

MMs01233018
ENAMINE-ZINC00553138