MMsINC Database Search


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MMsINC code: MMs00291375

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

[n+]1(c2c(n(C)c1\C=C\c1ccccc1)cccc2)C

InChI:

InChI=1/C17H17N2/c1-18-15-10-6-7-11-16(15)19(2)17(18)13-12-14-8-4-3-5-9-14/h3-13H,1-2H3/q+1/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5551 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -3.64731	SlogP: 3.8916	Reactive groups: 0

Topological Properties
Globularity: 0.00894374	Sterimol/B1: 1.969	Sterimol/B2: 2.25061	Sterimol/B3: 2.50656
Sterimol/B4: 7.11839	Sterimol/L: 16.0512

Surface and Volume Properties
Accessible surface: 496.758	Positive charged surface: 321.767	Negative charged surface: 174.991	Volume: 267
Hydrophobic surface: 433.155	Hydrophilic surface: 63.603

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: no related molecules available.