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MMsINC code: MMs02344056

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH3+]C1(CCCCC1)c1ccccc1

InChI:

InChI=1/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0058 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.49655	SlogP: 2.3994	Reactive groups: 0

Topological Properties
Globularity: 0.149736	Sterimol/B1: 2.94868	Sterimol/B2: 3.61629	Sterimol/B3: 3.7354
Sterimol/B4: 4.01106	Sterimol/L: 12.2855

Surface and Volume Properties
Accessible surface: 389.892	Positive charged surface: 286.135	Negative charged surface: 103.757	Volume: 202.75
Hydrophobic surface: 342.123	Hydrophilic surface: 47.769

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

MMs02344057
NCID-ZINC01718765