MMsINC Database Search


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MMsINC code: MMs02298106

Type: Neutral
Formula: C₁₈H₁₇N₂+

SMILES:

[nH+]1c-2c(CCCc3c-2cccc3)c(N)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4114 kcal/mol

Physical Properties
Molecular Weight: 261.348 g/mol	logS: -5.11266	SlogP: 3.39174	Reactive groups: 0

Topological Properties
Globularity: 0.0794697	Sterimol/B1: 3.01427	Sterimol/B2: 3.11908	Sterimol/B3: 3.57056
Sterimol/B4: 6.25578	Sterimol/L: 14.1493

Surface and Volume Properties
Accessible surface: 479.605	Positive charged surface: 304.769	Negative charged surface: 167.607	Volume: 267
Hydrophobic surface: 416.494	Hydrophilic surface: 63.111

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

MMs02298107
NCID-ZINC01660918