MMsINC Database Search


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

MMsINC code: MMs00818798

Type: Neutral
Formula: C₂₁H₂₂FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)c2nc3c(ccc(OC)c3)c(c2)C)cc1

InChI:

InChI=1/C21H22FN3O/c1-15-13-21(23-20-14-18(26-2)7-8-19(15)20)25-11-9-24(10-12-25)17-5-3-16(22)4-6-17/h3-8,13-14H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.972 kcal/mol

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -4.90196	SlogP: 4.01752	Reactive groups: 0

Topological Properties
Globularity: 0.0298998	Sterimol/B1: 2.239	Sterimol/B2: 2.57909	Sterimol/B3: 3.88475
Sterimol/B4: 8.18734	Sterimol/L: 19.3042

Surface and Volume Properties
Accessible surface: 609.896	Positive charged surface: 411.035	Negative charged surface: 193.55	Volume: 340.875
Hydrophobic surface: 559.921	Hydrophilic surface: 49.975

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.