MMsINC Database Search


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MMsINC code: MMs00070280

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

[nH+]1c2c(cccc2)c(NCc2ccccc2)cc1C

InChI:

InChI=1/C17H16N2/c1-13-11-17(15-9-5-6-10-16(15)19-13)18-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9277 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -3.82678	SlogP: 3.84082	Reactive groups: 0

Topological Properties
Globularity: 0.0641833	Sterimol/B1: 2.04533	Sterimol/B2: 3.63639	Sterimol/B3: 3.65099
Sterimol/B4: 8.85289	Sterimol/L: 14.5657

Surface and Volume Properties
Accessible surface: 511.818	Positive charged surface: 312.467	Negative charged surface: 193.951	Volume: 266.875
Hydrophobic surface: 474.069	Hydrophilic surface: 37.749

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

MMs00070281
ASINEX-ZINC00076993