MMsINC Database Search


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MMsINC code: MMs01289863

Type: Neutral
Formula: C₁₅H₁₅N₂+

SMILES:

[n+]12c(nc(C)c(C)c1C)c1c(cccc1)cc2

InChI:

InChI=1/C15H15N2/c1-10-11(2)16-15-14-7-5-4-6-13(14)8-9-17(15)12(10)3/h4-9H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0994 kcal/mol

Physical Properties
Molecular Weight: 223.299 g/mol	logS: -4.54667	SlogP: 2.89876	Reactive groups: 0

Topological Properties
Globularity: 0.0167765	Sterimol/B1: 2.51285	Sterimol/B2: 2.51737	Sterimol/B3: 4.57048
Sterimol/B4: 4.87415	Sterimol/L: 12.9491

Surface and Volume Properties
Accessible surface: 435.621	Positive charged surface: 270.765	Negative charged surface: 154.977	Volume: 231
Hydrophobic surface: 400.912	Hydrophilic surface: 34.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.