MMsINC Database Search


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

MMsINC code: MMs01210343

Type: Neutral
Formula: C₂₅H₃₁FN₂O₃

SMILES:

Fc1ccc(cc1)Cn1c2c(CCCC2)c(C)c1C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C25H31FN2O3/c1-3-31-25(30)19-12-14-27(15-13-19)24(29)23-17(2)21-6-4-5-7-22(21)28(23)16-18-8-10-20(26)11-9-18/h8-11,19H,3-7,12-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5204 kcal/mol

Physical Properties
Molecular Weight: 426.532 g/mol	logS: -4.27157	SlogP: 4.54436	Reactive groups: 0

Topological Properties
Globularity: 0.219902	Sterimol/B1: 2.17358	Sterimol/B2: 4.17639	Sterimol/B3: 7.4662
Sterimol/B4: 8.3995	Sterimol/L: 16.3193

Surface and Volume Properties
Accessible surface: 704.435	Positive charged surface: 487.73	Negative charged surface: 216.704	Volume: 419.875
Hydrophobic surface: 623.98	Hydrophilic surface: 80.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.