MMsINC Database Search


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

MMsINC code: MMs00802997

Type: Neutral
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)N1CCC(NC2CC(=O)N(CC)C2=O)CC1

InChI:

InChI=1/C18H22FN3O3/c1-2-22-16(23)11-15(18(22)25)20-14-7-9-21(10-8-14)17(24)12-3-5-13(19)6-4-12/h3-6,14-15,20H,2,7-11H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.142 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -2.85118	SlogP: 1.1673	Reactive groups: 0

Topological Properties
Globularity: 0.0783576	Sterimol/B1: 2.37668	Sterimol/B2: 3.70941	Sterimol/B3: 5.30507
Sterimol/B4: 5.44846	Sterimol/L: 17.3545

Surface and Volume Properties
Accessible surface: 594.637	Positive charged surface: 371.722	Negative charged surface: 222.915	Volume: 323.125
Hydrophobic surface: 450.928	Hydrophilic surface: 143.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.