MMsINC Database Search


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MMsINC code: MMs00100280

Type: Ionized
Formula: C₁₆H₂₃FN₃O₃+

SMILES:

Fc1ccccc1NC(=O)CC[NH+]1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C16H22FN3O3/c1-2-23-16(22)20-11-9-19(10-12-20)8-7-15(21)18-14-6-4-3-5-13(14)17/h3-6H,2,7-12H2,1H3,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0716 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -2.25682	SlogP: 0.5113	Reactive groups: 0

Topological Properties
Globularity: 0.0345708	Sterimol/B1: 1.9869	Sterimol/B2: 2.56298	Sterimol/B3: 4.10318
Sterimol/B4: 6.82745	Sterimol/L: 20.1366

Surface and Volume Properties
Accessible surface: 606.88	Positive charged surface: 436.581	Negative charged surface: 170.298	Volume: 314.25
Hydrophobic surface: 480.221	Hydrophilic surface: 126.659

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

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Parent related molecule:

MMs00100279
ASINEX-ZINC00254358