MMsINC Database Search


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MMsINC code: MMs00812426

Type: Ionized
Formula: C₁₄H₂₀NO₂+

SMILES:

O(C(=O)c1ccccc1)C1CC[NH+](CC1C)C

InChI:

InChI=1/C14H19NO2/c1-11-10-15(2)9-8-13(11)17-14(16)12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3/p+1/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6075 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -2.39426	SlogP: 0.7665	Reactive groups: 0

Topological Properties
Globularity: 0.076719	Sterimol/B1: 2.39945	Sterimol/B2: 2.55164	Sterimol/B3: 4.3158
Sterimol/B4: 6.06742	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 475.524	Positive charged surface: 345.263	Negative charged surface: 130.261	Volume: 248.875
Hydrophobic surface: 384.878	Hydrophilic surface: 90.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00812425
CHEMBRIDGE-ZINC04947567