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MMsINC code: MMs02326357

Type: Neutral
Formula: C₁₂H₁₈N+

SMILES:

[NH+]1(CCCCc2c(C1)cccc2)C

InChI:

InChI=1/C12H17N/c1-13-9-5-4-7-11-6-2-3-8-12(11)10-13/h2-3,6,8H,4-5,7,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6435 kcal/mol

Physical Properties
Molecular Weight: 176.283 g/mol	logS: -2.1328	SlogP: 1.30397	Reactive groups: 0

Topological Properties
Globularity: 0.193462	Sterimol/B1: 2.25103	Sterimol/B2: 2.44984	Sterimol/B3: 3.94056
Sterimol/B4: 6.9896	Sterimol/L: 10.5566

Surface and Volume Properties
Accessible surface: 380.417	Positive charged surface: 300.794	Negative charged surface: 79.6236	Volume: 202.5
Hydrophobic surface: 338.557	Hydrophilic surface: 41.86

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

MMs02326358
NCID-ZINC01695352