MMsINC Database Search


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

MMsINC code: MMs01688548

Type: Neutral
Formula: C₂₂H₂₈FN₃O

SMILES:

Fc1ccc(cc1)CCNC(=O)C(N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C22H28FN3O/c1-18(22(27)24-12-11-19-7-9-21(23)10-8-19)26-15-13-25(14-16-26)17-20-5-3-2-4-6-20/h2-10,18H,11-17H2,1H3,(H,24,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.597 kcal/mol

Physical Properties
Molecular Weight: 369.484 g/mol	logS: -3.92719	SlogP: 2.95707	Reactive groups: 0

Topological Properties
Globularity: 0.051515	Sterimol/B1: 2.16023	Sterimol/B2: 3.22481	Sterimol/B3: 4.53982
Sterimol/B4: 6.12677	Sterimol/L: 21.9885

Surface and Volume Properties
Accessible surface: 688.133	Positive charged surface: 454.168	Negative charged surface: 233.964	Volume: 373.125
Hydrophobic surface: 622.878	Hydrophilic surface: 65.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01688549
ENAMINE-ZINC06638874