MMsINC Database Search


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

MMsINC code: MMs00629278

Type: Neutral
Formula: C₁₉H₂₇FN₂O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)CCC2CCCCC2)cc1

InChI:

InChI=1/C19H27FN2O/c20-17-7-9-18(10-8-17)21-12-14-22(15-13-21)19(23)11-6-16-4-2-1-3-5-16/h7-10,16H,1-6,11-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.117 kcal/mol

Physical Properties
Molecular Weight: 318.436 g/mol	logS: -5.0211	SlogP: 3.8348	Reactive groups: 0

Topological Properties
Globularity: 0.0515004	Sterimol/B1: 3.03825	Sterimol/B2: 3.18208	Sterimol/B3: 4.65899
Sterimol/B4: 5.89792	Sterimol/L: 18.3612

Surface and Volume Properties
Accessible surface: 590.627	Positive charged surface: 430.14	Negative charged surface: 160.486	Volume: 324
Hydrophobic surface: 547.938	Hydrophilic surface: 42.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.