MMsINC Database Search


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

MMsINC code: MMs02961218

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃

SMILES:

Fc1cc(NC(=O)CCn2c(cc(C(OCC)=O)c2C)-c2ccccc2)ccc1

InChI:

InChI=1/C23H23FN2O3/c1-3-29-23(28)20-15-21(17-8-5-4-6-9-17)26(16(20)2)13-12-22(27)25-19-11-7-10-18(24)14-19/h4-11,14-15H,3,12-13H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3237 kcal/mol

Physical Properties
Molecular Weight: 394.446 g/mol	logS: -5.31295	SlogP: 5.07452	Reactive groups: 0

Topological Properties
Globularity: 0.0348268	Sterimol/B1: 2.53996	Sterimol/B2: 3.76257	Sterimol/B3: 4.37209
Sterimol/B4: 8.34216	Sterimol/L: 20.4075

Surface and Volume Properties
Accessible surface: 693.681	Positive charged surface: 403.792	Negative charged surface: 289.889	Volume: 381.5
Hydrophobic surface: 587.555	Hydrophilic surface: 106.126

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.