MMsINC Database Search


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

MMsINC code: MMs02125995

Type: Neutral
Formula: C₁₇H₁₉F₂N₃O₃

SMILES:

Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NCC1)C)CC

InChI:

InChI=1/C17H19F2N3O3/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.823 kcal/mol

Physical Properties
Molecular Weight: 351.353 g/mol	logS: -3.13161	SlogP: 1.754	Reactive groups: 1

Topological Properties
Globularity: 0.0896308	Sterimol/B1: 2.5172	Sterimol/B2: 3.59659	Sterimol/B3: 4.6088
Sterimol/B4: 7.78601	Sterimol/L: 15.9741

Surface and Volume Properties
Accessible surface: 556.794	Positive charged surface: 384.138	Negative charged surface: 172.657	Volume: 308
Hydrophobic surface: 341.523	Hydrophilic surface: 215.271

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.