MMsINC Database Search


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MMsINC code: MMs02213061

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[nH+]1c2c(-c3c(CCC2)cccc3)c(N)c2c1cccc2

InChI:

InChI=1/C18H16N2/c19-18-14-9-3-4-10-15(14)20-16-11-5-7-12-6-1-2-8-13(12)17(16)18/h1-4,6,8-10H,5,7,11H2,(H2,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1461 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -4.98333	SlogP: 3.39174	Reactive groups: 0

Topological Properties
Globularity: 0.0843764	Sterimol/B1: 2.88583	Sterimol/B2: 3.09483	Sterimol/B3: 3.72353
Sterimol/B4: 6.06704	Sterimol/L: 14.2585

Surface and Volume Properties
Accessible surface: 477.704	Positive charged surface: 310.358	Negative charged surface: 161.264	Volume: 268
Hydrophobic surface: 412.728	Hydrophilic surface: 64.976

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

MMs02213062
NCID-ZINC00022439