MMsINC Database Search


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

MMsINC code: MMs00092953

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1ccccc1C1N(CCN2CCNCC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-4-2-3-5-14(13)19)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,15-16,20H,6-11H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7703 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -2.10905	SlogP: 0.484	Reactive groups: 0

Topological Properties
Globularity: 0.123192	Sterimol/B1: 2.55968	Sterimol/B2: 2.59145	Sterimol/B3: 5.61668
Sterimol/B4: 8.78506	Sterimol/L: 14.5909

Surface and Volume Properties
Accessible surface: 586.934	Positive charged surface: 384.052	Negative charged surface: 202.882	Volume: 324.875
Hydrophobic surface: 449.134	Hydrophilic surface: 137.8

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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