MMsINC Database Search


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MMsINC code: MMs01187283

Type: Neutral
Formula: C₁₇H₂₀FN₃O₄

SMILES:

Fc1ccc(cc1)C1=NOC(C1)C(=O)NC(C(=O)N1CCOCC1)C

InChI:

InChI=1/C17H20FN3O4/c1-11(17(23)21-6-8-24-9-7-21)19-16(22)15-10-14(20-25-15)12-2-4-13(18)5-3-12/h2-5,11,15H,6-10H2,1H3,(H,19,22)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4041 kcal/mol

Physical Properties
Molecular Weight: 349.362 g/mol	logS: -3.10092	SlogP: 0.6822	Reactive groups: 0

Topological Properties
Globularity: 0.0825032	Sterimol/B1: 3.41928	Sterimol/B2: 3.47719	Sterimol/B3: 4.1537
Sterimol/B4: 5.83738	Sterimol/L: 17.1881

Surface and Volume Properties
Accessible surface: 589.991	Positive charged surface: 370.169	Negative charged surface: 219.822	Volume: 315.125
Hydrophobic surface: 441.275	Hydrophilic surface: 148.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules: no related molecules available.