MMsINC Database Search


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MMsINC code: MMs00644375

Type: Neutral
Formula: C₁₈H₂₁N₂+

SMILES:

[NH+](Cc1c2c([nH]c1)cccc2)(CCc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4878 kcal/mol

Physical Properties
Molecular Weight: 265.38 g/mol	logS: -3.35121	SlogP: 2.69167	Reactive groups: 0

Topological Properties
Globularity: 0.0425056	Sterimol/B1: 2.34602	Sterimol/B2: 3.09858	Sterimol/B3: 4.3446
Sterimol/B4: 5.40107	Sterimol/L: 17.715

Surface and Volume Properties
Accessible surface: 542.868	Positive charged surface: 352.55	Negative charged surface: 187.737	Volume: 290.75
Hydrophobic surface: 466.99	Hydrophilic surface: 75.878

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

MMs00644376
CHEMBRIDGE-ZINC00761361