MMsINC Database Search


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MMsINC code: MMs00387763

Type: Ionized
Formula: C₁₄H₁₉F₂N₂O+

SMILES:

Fc1cc(C(=O)N2CC[NH+](CC2)CC)c(cc1F)C

InChI:

InChI=1/C14H18F2N2O/c1-3-17-4-6-18(7-5-17)14(19)11-9-13(16)12(15)8-10(11)2/h8-9H,3-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9916 kcal/mol

Physical Properties
Molecular Weight: 269.315 g/mol	logS: -2.83845	SlogP: 0.63382	Reactive groups: 0

Topological Properties
Globularity: 0.160564	Sterimol/B1: 2.70453	Sterimol/B2: 3.19671	Sterimol/B3: 5.0861
Sterimol/B4: 5.40567	Sterimol/L: 14.2566

Surface and Volume Properties
Accessible surface: 482.85	Positive charged surface: 320.717	Negative charged surface: 162.133	Volume: 256.5
Hydrophobic surface: 408.401	Hydrophilic surface: 74.449

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:

MMs00387762
ASINEX-ZINC04861060