MMsINC Database Search


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MMsINC code: MMs03533899

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(CCC[NH+](C)C)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C14H19NO2/c1-15(2)11-6-12-17-14(16)10-9-13-7-4-3-5-8-13/h3-5,7-10H,6,11-12H2,1-2H3/p+1/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3197 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.3477	SlogP: 0.7776	Reactive groups: 0

Topological Properties
Globularity: 0.0528278	Sterimol/B1: 2.66355	Sterimol/B2: 2.88028	Sterimol/B3: 4.34841
Sterimol/B4: 5.40491	Sterimol/L: 16.5733

Surface and Volume Properties
Accessible surface: 518.524	Positive charged surface: 395.969	Negative charged surface: 122.555	Volume: 257.375
Hydrophobic surface: 430.345	Hydrophilic surface: 88.179

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

Parent related molecule:

MMs03533898
PUBCHEM-ZINC06087966