MMsINC Database Search


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

MMsINC code: MMs03407483

Type: Neutral
Formula: C₂₁H₂₆FN₃O₄

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(OC)c1N1CCN(CC1)C(C)C

InChI:

InChI=1/C21H26FN3O4/c1-12(2)23-6-8-24(9-7-23)18-16(22)10-14-17(20(18)29-3)25(13-4-5-13)11-15(19(14)26)21(27)28/h10-13H,4-9H2,1-3H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.765 kcal/mol

Physical Properties
Molecular Weight: 403.454 g/mol	logS: -3.57034	SlogP: 2.4983	Reactive groups: 1

Topological Properties
Globularity: 0.0721341	Sterimol/B1: 2.37043	Sterimol/B2: 4.88269	Sterimol/B3: 4.8877
Sterimol/B4: 5.62359	Sterimol/L: 17.8342

Surface and Volume Properties
Accessible surface: 626.941	Positive charged surface: 442.792	Negative charged surface: 184.149	Volume: 372
Hydrophobic surface: 416.704	Hydrophilic surface: 210.237

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.