MMsINC Database Search


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

MMsINC code: MMs00415714

Type: Neutral
Formula: C₂₂H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CCC(CC1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H25FN2O2/c1-16-2-6-18(7-3-16)22(27)19-10-12-25(13-11-19)15-21(26)24-14-17-4-8-20(23)9-5-17/h2-9,19H,10-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3828 kcal/mol

Physical Properties
Molecular Weight: 368.452 g/mol	logS: -4.60591	SlogP: 3.61162	Reactive groups: 0

Topological Properties
Globularity: 0.0312377	Sterimol/B1: 2.27039	Sterimol/B2: 3.51177	Sterimol/B3: 3.5621
Sterimol/B4: 6.64279	Sterimol/L: 22.1194

Surface and Volume Properties
Accessible surface: 668.116	Positive charged surface: 422.676	Negative charged surface: 245.44	Volume: 366.25
Hydrophobic surface: 595.358	Hydrophilic surface: 72.758

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

MMs00415715
ASINEX-ZINC04966901