MMsINC Database Search


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MMsINC code: MMs03475449

Type: Neutral
Formula: C₁₇H₂₄FN₃O₃

SMILES:

Fc1ccc(NC(=O)N2CCCC2C(=O)NCCCOCC)cc1

InChI:

InChI=1/C17H24FN3O3/c1-2-24-12-4-10-19-16(22)15-5-3-11-21(15)17(23)20-14-8-6-13(18)7-9-14/h6-9,15H,2-5,10-12H2,1H3,(H,19,22)(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2543 kcal/mol

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

Topological Properties
Globularity: 0.0337221	Sterimol/B1: 2.85191	Sterimol/B2: 3.36675	Sterimol/B3: 5.37805
Sterimol/B4: 7.45682	Sterimol/L: 18.846

Surface and Volume Properties
Accessible surface: 639.128	Positive charged surface: 458.101	Negative charged surface: 181.027	Volume: 325.125
Hydrophobic surface: 552.425	Hydrophilic surface: 86.703

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.