MMsINC Database Search


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MMsINC code: MMs00100279

Type: Neutral
Formula: C₁₆H₂₂FN₃O₃

SMILES:

Fc1ccccc1NC(=O)CCN1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3519 kcal/mol

Physical Properties
Molecular Weight: 323.368 g/mol	logS: -2.28121	SlogP: 1.9284	Reactive groups: 0

Topological Properties
Globularity: 0.0300496	Sterimol/B1: 2.06689	Sterimol/B2: 2.51719	Sterimol/B3: 4.05706
Sterimol/B4: 6.82506	Sterimol/L: 19.7532

Surface and Volume Properties
Accessible surface: 597.793	Positive charged surface: 433.305	Negative charged surface: 164.488	Volume: 306.375
Hydrophobic surface: 498.595	Hydrophilic surface: 99.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00100280
ASINEX-ZINC00254358