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MMsINC code: MMs00928229

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

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

InChI:

InChI=1/C13H19N/c1-11(2)14-9-8-13(10-14)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7282 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.173	SlogP: 1.4672	Reactive groups: 0

Topological Properties
Globularity: 0.123045	Sterimol/B1: 3.54917	Sterimol/B2: 3.76495	Sterimol/B3: 3.88674
Sterimol/B4: 4.30497	Sterimol/L: 13.8057

Surface and Volume Properties
Accessible surface: 433.885	Positive charged surface: 309.598	Negative charged surface: 124.287	Volume: 221.625
Hydrophobic surface: 380.878	Hydrophilic surface: 53.007

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

MMs00928230
CHEMDIV-ZINC04124771