MMsINC Database Search


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

MMsINC code: MMs00540915

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21FN2O3/c1-23(2)11-12-24-18(15-9-6-10-16(22)13-15)17(20(26)21(24)27)19(25)14-7-4-3-5-8-14/h3-10,13,18,26H,11-12H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0129 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -4.05547	SlogP: 3.0611	Reactive groups: 1

Topological Properties
Globularity: 0.187358	Sterimol/B1: 2.18917	Sterimol/B2: 5.11372	Sterimol/B3: 5.83713
Sterimol/B4: 6.46765	Sterimol/L: 15.9953

Surface and Volume Properties
Accessible surface: 602.383	Positive charged surface: 374.036	Negative charged surface: 228.347	Volume: 349
Hydrophobic surface: 492.119	Hydrophilic surface: 110.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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