MMsINC Database Search


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

MMsINC code: MMs02609311

Type: Neutral
Formula: C₁₈H₂₁F₂N₃O₂

SMILES:

Fc1cc(F)ccc1CN1C(NC2CCCCC2)=CC(=O)N(C)C1=O

InChI:

InChI=1/C18H21F2N3O2/c1-22-17(24)10-16(21-14-5-3-2-4-6-14)23(18(22)25)11-12-7-8-13(19)9-15(12)20/h7-10,14,21H,2-6,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1842 kcal/mol

Physical Properties
Molecular Weight: 349.381 g/mol	logS: -4.15177	SlogP: 3.3889	Reactive groups: 0

Topological Properties
Globularity: 0.14194	Sterimol/B1: 2.32674	Sterimol/B2: 3.33247	Sterimol/B3: 4.46818
Sterimol/B4: 9.64285	Sterimol/L: 13.7876

Surface and Volume Properties
Accessible surface: 553.244	Positive charged surface: 374.585	Negative charged surface: 178.658	Volume: 316.875
Hydrophobic surface: 470.294	Hydrophilic surface: 82.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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.