MMsINC Database Search


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MMsINC code: MMs00272722

Type: Neutral
Formula: C₁₄H₂₀N+

SMILES:

[NH2+]1Cc2c(CC13CCCCC3)cccc2

InChI:

InChI=1/C14H19N/c1-4-8-14(9-5-1)10-12-6-2-3-7-13(12)11-15-14/h2-3,6-7,15H,1,4-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3826 kcal/mol

Physical Properties
Molecular Weight: 202.321 g/mol	logS: -2.756	SlogP: 2.27537	Reactive groups: 0

Topological Properties
Globularity: 0.153768	Sterimol/B1: 3.14691	Sterimol/B2: 3.44089	Sterimol/B3: 3.84406
Sterimol/B4: 4.71008	Sterimol/L: 12.7129

Surface and Volume Properties
Accessible surface: 419.692	Positive charged surface: 316.164	Negative charged surface: 103.528	Volume: 225.75
Hydrophobic surface: 393.352	Hydrophilic surface: 26.34

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

MMs00272723
ASINEX-ZINC02479993