MMsINC Database Search


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

MMsINC code: MMs01049729

Type: Neutral
Formula: C₂₅H₂₈FN₃O

SMILES:

Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)N(CC)c1ccc(cc1)CC

InChI:

InChI=1/C25H28FN3O/c1-3-18-12-14-21(15-13-18)28(4-2)25(30)23-22-11-6-5-7-16-29(22)24(27-23)19-9-8-10-20(26)17-19/h8-10,12-15,17H,3-7,11,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.919 kcal/mol

Physical Properties
Molecular Weight: 405.517 g/mol	logS: -7.13912	SlogP: 5.91104	Reactive groups: 0

Topological Properties
Globularity: 0.0382894	Sterimol/B1: 2.08425	Sterimol/B2: 4.21129	Sterimol/B3: 5.73647
Sterimol/B4: 6.44284	Sterimol/L: 18.7296

Surface and Volume Properties
Accessible surface: 670.452	Positive charged surface: 438.899	Negative charged surface: 231.553	Volume: 401.375
Hydrophobic surface: 610.097	Hydrophilic surface: 60.355

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.