MMsINC Database Search


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MMsINC code: MMs00335650

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[NH+]1(CCCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C13H19N/c1-12-5-7-13(8-6-12)11-14-9-3-2-4-10-14/h5-8H,2-4,9-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1424 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.46001	SlogP: 1.83022	Reactive groups: 0

Topological Properties
Globularity: 0.119901	Sterimol/B1: 2.67271	Sterimol/B2: 3.69285	Sterimol/B3: 4.14608
Sterimol/B4: 4.39273	Sterimol/L: 13.4816

Surface and Volume Properties
Accessible surface: 432.491	Positive charged surface: 332.15	Negative charged surface: 100.341	Volume: 221.625
Hydrophobic surface: 413.343	Hydrophilic surface: 19.148

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00335651
ASINEX-ZINC04434915