MMsINC Database Search


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

MMsINC code: MMs03415025

Type: Neutral
Formula: C₁₇H₂₀FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)CC)cc1N1CC(NCC1)C

InChI:

InChI=1/C17H20FN3O3/c1-3-20-9-12(17(23)24)16(22)11-6-13(18)15(7-14(11)20)21-5-4-19-10(2)8-21/h6-7,9-10,19H,3-5,8H2,1-2H3,(H,23,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.281 kcal/mol

Physical Properties
Molecular Weight: 333.363 g/mol	logS: -2.83663	SlogP: 1.6149	Reactive groups: 1

Topological Properties
Globularity: 0.109894	Sterimol/B1: 2.45873	Sterimol/B2: 3.089	Sterimol/B3: 5.25115
Sterimol/B4: 7.93431	Sterimol/L: 16.0063

Surface and Volume Properties
Accessible surface: 556.833	Positive charged surface: 376.438	Negative charged surface: 180.395	Volume: 304.75
Hydrophobic surface: 346.534	Hydrophilic surface: 210.299

Pharmacophoric Properties
Hydrogen bond donors: 3	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.