MMsINC Database Search


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MMsINC code: MMs03459677

Type: Neutral
Formula: C₁₇H₁₇N₂+

SMILES:

[n+]12cc(ccc1-c1[nH]c3c(c1CC2)cccc3)CC

InChI:

InChI=1/C17H16N2/c1-2-12-7-8-16-17-14(9-10-19(16)11-12)13-5-3-4-6-15(13)18-17/h3-8,11H,2,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1928 kcal/mol

Physical Properties
Molecular Weight: 249.337 g/mol	logS: -3.5098	SlogP: 3.50724	Reactive groups: 0

Topological Properties
Globularity: 0.0316415	Sterimol/B1: 2.09582	Sterimol/B2: 4.17544	Sterimol/B3: 4.18441
Sterimol/B4: 4.36215	Sterimol/L: 15.7805

Surface and Volume Properties
Accessible surface: 488.13	Positive charged surface: 323.813	Negative charged surface: 158.571	Volume: 259.375
Hydrophobic surface: 416.984	Hydrophilic surface: 71.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.