MMsINC Database Search


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MMsINC code: MMs02353400

Type: Neutral
Formula: C₁₆H₂₄N+

SMILES:

[NH+](CC=1CCCCC=1)(Cc1ccccc1)CC

InChI:

InChI=1/C16H23N/c1-2-17(13-15-9-5-3-6-10-15)14-16-11-7-4-8-12-16/h3,5-6,9-11H,2,4,7-8,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.688 kcal/mol

Physical Properties
Molecular Weight: 230.375 g/mol	logS: -3.33113	SlogP: 2.8582	Reactive groups: 0

Topological Properties
Globularity: 0.197698	Sterimol/B1: 2.42855	Sterimol/B2: 2.6672	Sterimol/B3: 5.07244
Sterimol/B4: 7.67907	Sterimol/L: 12.6316

Surface and Volume Properties
Accessible surface: 497.361	Positive charged surface: 364.836	Negative charged surface: 132.525	Volume: 268.75
Hydrophobic surface: 452.179	Hydrophilic surface: 45.182

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

MMs02353401
NCID-ZINC01730498