MMsINC Database Search


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MMsINC code: MMs00270556

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH2+](Cc1ccccc1C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H20N2/c1-14-6-2-3-7-15(14)12-19-11-10-16-13-20-18-9-5-4-8-17(16)18/h2-9,13,19-20H,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9496 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.69418	SlogP: 3.04879	Reactive groups: 0

Topological Properties
Globularity: 0.0310929	Sterimol/B1: 2.49744	Sterimol/B2: 2.89105	Sterimol/B3: 3.35546
Sterimol/B4: 7.0281	Sterimol/L: 16.9771

Surface and Volume Properties
Accessible surface: 542.971	Positive charged surface: 347.246	Negative charged surface: 191.269	Volume: 292.875
Hydrophobic surface: 470.093	Hydrophilic surface: 72.878

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

MMs00270557
ASINEX-ZINC02380258