MMsINC Database Search


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MMsINC code: MMs02345395

Type: Neutral
Formula: C₁₇H₂₆N+

SMILES:

[NH+]1(CCC/C(/CCCC1)=C/C)Cc1ccccc1

InChI:

InChI=1/C17H25N/c1-2-16-9-6-7-13-18(14-8-12-16)15-17-10-4-3-5-11-17/h2-5,10-11H,6-9,12-15H2,1H3/p+1/b16-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5138 kcal/mol

Physical Properties
Molecular Weight: 244.402 g/mol	logS: -3.21305	SlogP: 3.2483	Reactive groups: 0

Topological Properties
Globularity: 0.141286	Sterimol/B1: 2.3094	Sterimol/B2: 3.71021	Sterimol/B3: 4.93781
Sterimol/B4: 5.14292	Sterimol/L: 14.5445

Surface and Volume Properties
Accessible surface: 501.534	Positive charged surface: 363.333	Negative charged surface: 138.201	Volume: 283.125
Hydrophobic surface: 470.534	Hydrophilic surface: 31

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02345396
NCID-ZINC01720363