MMsINC Database Search


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

MMsINC code: MMs00893485

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)N2CC(CCC2)C)c(C)c(c1)C(=O)C

InChI:

InChI=1/C21H25FN2O2/c1-14-5-4-10-23(12-14)21(26)13-24-15(2)19(16(3)25)11-20(24)17-6-8-18(22)9-7-17/h6-9,11,14H,4-5,10,12-13H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6697 kcal/mol

Physical Properties
Molecular Weight: 356.441 g/mol	logS: -4.06043	SlogP: 4.33012	Reactive groups: 0

Topological Properties
Globularity: 0.107106	Sterimol/B1: 2.01438	Sterimol/B2: 3.05216	Sterimol/B3: 5.26655
Sterimol/B4: 10.2189	Sterimol/L: 15.7852

Surface and Volume Properties
Accessible surface: 596.909	Positive charged surface: 362.174	Negative charged surface: 234.735	Volume: 353.75
Hydrophobic surface: 517.15	Hydrophilic surface: 79.759

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.