MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00502495

Type: Neutral
Formula: C₁₈H₂₃FN₂O₃

SMILES:

Fc1ccc(cc1)C1N(CCN(CC)CC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H23FN2O3/c1-4-20(5-2)10-11-21-16(13-6-8-14(19)9-7-13)15(12(3)22)17(23)18(21)24/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7609 kcal/mol

Physical Properties
Molecular Weight: 334.391 g/mol	logS: -2.84769	SlogP: 1.9206	Reactive groups: 0

Topological Properties
Globularity: 0.102534	Sterimol/B1: 3.10127	Sterimol/B2: 4.09101	Sterimol/B3: 4.42328
Sterimol/B4: 6.78747	Sterimol/L: 14.7103

Surface and Volume Properties
Accessible surface: 565.574	Positive charged surface: 339.106	Negative charged surface: 226.468	Volume: 319.875
Hydrophobic surface: 417.003	Hydrophilic surface: 148.571

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules