MMsINC Database Search


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

MMsINC code: MMs00511954

Type: Neutral
Formula: C₂₄H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)C1N(C(=O)C(Nc2ccc(OC)cc2)=C1)c1ccc(OC)cc1

InChI:

InChI=1/C24H21FN2O3/c1-29-20-11-7-18(8-12-20)26-22-15-23(16-3-5-17(25)6-4-16)27(24(22)28)19-9-13-21(30-2)14-10-19/h3-15,23,26H,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.969 kcal/mol

Physical Properties
Molecular Weight: 404.441 g/mol	logS: -5.95563	SlogP: 5.0223	Reactive groups: 0

Topological Properties
Globularity: 0.119055	Sterimol/B1: 3.14757	Sterimol/B2: 4.3079	Sterimol/B3: 5.66795
Sterimol/B4: 7.50778	Sterimol/L: 18.158

Surface and Volume Properties
Accessible surface: 666.31	Positive charged surface: 424.753	Negative charged surface: 241.557	Volume: 380.75
Hydrophobic surface: 588.805	Hydrophilic surface: 77.505

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.