MMsINC Database Search


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MMsINC code: MMs00114938

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

[nH+]1c2c(n(C)c1Cc1ccccc1)cccc2

InChI:

InChI=1/C15H14N2/c1-17-14-10-6-5-9-13(14)16-15(17)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.573 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -3.30895	SlogP: 2.94237	Reactive groups: 0

Topological Properties
Globularity: 0.140053	Sterimol/B1: 2.31968	Sterimol/B2: 3.55962	Sterimol/B3: 4.22649
Sterimol/B4: 5.97068	Sterimol/L: 13.6653

Surface and Volume Properties
Accessible surface: 453.544	Positive charged surface: 304.543	Negative charged surface: 149.001	Volume: 236.25
Hydrophobic surface: 393.685	Hydrophilic surface: 59.859

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

MMs00114939
ASINEX-ZINC00305696