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MMsINC code: MMs01766149

Type: Neutral
Formula: C₁₃H₁₈N+

SMILES:

[NH+]1(CC(CC1)c1ccccc1)CC=C

InChI:

InChI=1/C13H17N/c1-2-9-14-10-8-13(11-14)12-6-4-3-5-7-12/h2-7,13H,1,8-11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2436 kcal/mol

Physical Properties
Molecular Weight: 188.294 g/mol	logS: -2.01481	SlogP: 1.2448	Reactive groups: 0

Topological Properties
Globularity: 0.116231	Sterimol/B1: 2.64402	Sterimol/B2: 3.62659	Sterimol/B3: 4.20739
Sterimol/B4: 4.58122	Sterimol/L: 14.447

Surface and Volume Properties
Accessible surface: 436.227	Positive charged surface: 300.539	Negative charged surface: 135.688	Volume: 218.625
Hydrophobic surface: 362.352	Hydrophilic surface: 73.875

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

MMs01766150
IBS-ZINC01294270