MMsINC Database Search


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

MMsINC code: MMs00893487

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)N2CCCCCC2)c(C)c(c1)C(=O)C

InChI:

InChI=1/C21H25FN2O2/c1-15-19(16(2)25)13-20(17-7-9-18(22)10-8-17)24(15)14-21(26)23-11-5-3-4-6-12-23/h7-10,13H,3-6,11-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7826 kcal/mol

Physical Properties
Molecular Weight: 356.441 g/mol	logS: -4.06043	SlogP: 4.47422	Reactive groups: 0

Topological Properties
Globularity: 0.0962765	Sterimol/B1: 3.00347	Sterimol/B2: 3.05701	Sterimol/B3: 4.86175
Sterimol/B4: 10.3178	Sterimol/L: 14.2575

Surface and Volume Properties
Accessible surface: 591.49	Positive charged surface: 359.63	Negative charged surface: 231.86	Volume: 352.125
Hydrophobic surface: 536.691	Hydrophilic surface: 54.799

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.