MMsINC Database Search


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MMsINC code: MMs00281208

Type: Ionized
Formula: C₁₄H₂₀FN₂O₂+

SMILES:

Fc1ccc(cc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C14H19FN2O2/c15-13-4-2-12(3-5-13)14(18)16-6-1-7-17-8-10-19-11-9-17/h2-5H,1,6-11H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6712 kcal/mol

Physical Properties
Molecular Weight: 267.324 g/mol	logS: -2.19274	SlogP: -0.1393	Reactive groups: 0

Topological Properties
Globularity: 0.0705149	Sterimol/B1: 2.54329	Sterimol/B2: 4.09467	Sterimol/B3: 4.62364
Sterimol/B4: 5.2495	Sterimol/L: 17.043

Surface and Volume Properties
Accessible surface: 524.734	Positive charged surface: 381.523	Negative charged surface: 143.211	Volume: 263.875
Hydrophobic surface: 441.449	Hydrophilic surface: 83.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00281207
ASINEX-ZINC02921304