MMsINC Database Search


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MMsINC code: MMs02646264

Type: Ionized
Formula: C₁₅H₂₁F₂N₂O₂+

SMILES:

Fc1cc(NC(=O)CC[NH+]2CC(OC(C2)C)C)ccc1F

InChI:

InChI=1/C15H20F2N2O2/c1-10-8-19(9-11(2)21-10)6-5-15(20)18-12-3-4-13(16)14(17)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3,(H,18,20)/p+1/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4565 kcal/mol

Physical Properties
Molecular Weight: 299.341 g/mol	logS: -2.87825	SlogP: 0.9855	Reactive groups: 0

Topological Properties
Globularity: 0.0369475	Sterimol/B1: 2.39997	Sterimol/B2: 2.74516	Sterimol/B3: 3.68836
Sterimol/B4: 6.84913	Sterimol/L: 17.7633

Surface and Volume Properties
Accessible surface: 556.038	Positive charged surface: 368.203	Negative charged surface: 187.835	Volume: 283.875
Hydrophobic surface: 446.636	Hydrophilic surface: 109.402

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

MMs02646263
PUBCHEM-ZINC00255000