MMsINC Database Search


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MMsINC code: MMs00339505

Type: Ionized
Formula: C₁₄H₂₀NO+

SMILES:

O1CCCC1C[NH2+]C\C=C\c1ccccc1

InChI:

InChI=1/C14H19NO/c1-2-6-13(7-3-1)8-4-10-15-12-14-9-5-11-16-14/h1-4,6-8,14-15H,5,9-12H2/p+1/b8-4+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6619 kcal/mol

Physical Properties
Molecular Weight: 218.32 g/mol	logS: -2.30183	SlogP: 1.4422	Reactive groups: 0

Topological Properties
Globularity: 0.0295783	Sterimol/B1: 2.89224	Sterimol/B2: 3.33131	Sterimol/B3: 3.44403
Sterimol/B4: 4.76776	Sterimol/L: 16.6065

Surface and Volume Properties
Accessible surface: 501.583	Positive charged surface: 374.125	Negative charged surface: 127.458	Volume: 242.625
Hydrophobic surface: 455.218	Hydrophilic surface: 46.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00339504
ASINEX-ZINC04475588