MMsINC Database Search


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

MMsINC code: MMs03256684

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄

SMILES:

Fc1cc2c3N(C(COc3c1N1CCN(CC1)C)C)C(=CC2=O)C(O)=O

InChI:

InChI=1/C18H20FN3O4/c1-10-9-26-17-15-11(14(23)8-13(18(24)25)22(10)15)7-12(19)16(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.76 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -3.1288	SlogP: 1.3296	Reactive groups: 1

Topological Properties
Globularity: 0.071546	Sterimol/B1: 2.39513	Sterimol/B2: 2.57118	Sterimol/B3: 4.76064
Sterimol/B4: 7.80668	Sterimol/L: 16.7317

Surface and Volume Properties
Accessible surface: 560.62	Positive charged surface: 419.882	Negative charged surface: 140.738	Volume: 318
Hydrophobic surface: 403.979	Hydrophilic surface: 156.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.