MMsINC Database Search


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MMsINC code: MMs02285791

Type: Neutral
Formula: C₁₆H₂₁N₂+

SMILES:

[NH+]1(CC(=CCC1)C)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H20N2/c1-13-5-4-9-18(12-13)10-8-14-11-17-16-7-3-2-6-15(14)16/h2-3,5-7,11,17H,4,8-10,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1046 kcal/mol

Physical Properties
Molecular Weight: 241.358 g/mol	logS: -2.13684	SlogP: 1.94527	Reactive groups: 0

Topological Properties
Globularity: 0.0781244	Sterimol/B1: 2.52859	Sterimol/B2: 2.53063	Sterimol/B3: 4.5837
Sterimol/B4: 6.28406	Sterimol/L: 14.9438

Surface and Volume Properties
Accessible surface: 509.461	Positive charged surface: 353.12	Negative charged surface: 151.238	Volume: 264.375
Hydrophobic surface: 424.715	Hydrophilic surface: 84.746

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

MMs02285792
NCID-ZINC01644768