MMsINC Database Search


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MMsINC code: MMs00421160

Type: Neutral
Formula: C₁₇H₂₄FN₃O₃

SMILES:

Fc1ccccc1NC(=O)N1CCCC1C(=O)NCCCOCC

InChI:

InChI=1/C17H24FN3O3/c1-2-24-12-6-10-19-16(22)15-9-5-11-21(15)17(23)20-14-8-4-3-7-13(14)18/h3-4,7-8,15H,2,5-6,9-12H2,1H3,(H,19,22)(H,20,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2858 kcal/mol

Physical Properties
Molecular Weight: 337.395 g/mol	logS: -3.01375	SlogP: 2.3648	Reactive groups: 0

Topological Properties
Globularity: 0.0415005	Sterimol/B1: 3.05361	Sterimol/B2: 3.84435	Sterimol/B3: 4.83843
Sterimol/B4: 7.61087	Sterimol/L: 18.8252

Surface and Volume Properties
Accessible surface: 640.899	Positive charged surface: 454.488	Negative charged surface: 186.412	Volume: 324.125
Hydrophobic surface: 549.824	Hydrophilic surface: 91.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.