MMsINC Database Search


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MMsINC code: MMs02241724

Type: Neutral
Formula: C₁₅H₂₄N+

SMILES:

[NH+]1(CCCCC1CCC)Cc1ccccc1

InChI:

InChI=1/C15H23N/c1-2-8-15-11-6-7-12-16(15)13-14-9-4-3-5-10-14/h3-5,9-10,15H,2,6-8,11-13H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3542 kcal/mol

Physical Properties
Molecular Weight: 218.364 g/mol	logS: -3.03029	SlogP: 2.6905	Reactive groups: 0

Topological Properties
Globularity: 0.121689	Sterimol/B1: 2.15587	Sterimol/B2: 3.7495	Sterimol/B3: 3.82799
Sterimol/B4: 7.74632	Sterimol/L: 14.2167

Surface and Volume Properties
Accessible surface: 486.43	Positive charged surface: 358.629	Negative charged surface: 127.801	Volume: 254.75
Hydrophobic surface: 452.672	Hydrophilic surface: 33.758

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs02241725
NCID-ZINC01585340