MMsINC Database Search


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

MMsINC code: MMs01464184

Type: Neutral
Formula: C₁₉H₁₉FN₄O

SMILES:

Fc1ccccc1N1CCN(CC1)CN1C=Nc2c(cccc2)C1=O

InChI:

InChI=1/C19H19FN4O/c20-16-6-2-4-8-18(16)23-11-9-22(10-12-23)14-24-13-21-17-7-3-1-5-15(17)19(24)25/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.525 kcal/mol

Physical Properties
Molecular Weight: 338.386 g/mol	logS: -3.7507	SlogP: 2.721	Reactive groups: 0

Topological Properties
Globularity: 0.0916584	Sterimol/B1: 3.04169	Sterimol/B2: 3.21263	Sterimol/B3: 4.77995
Sterimol/B4: 5.97331	Sterimol/L: 17.4045

Surface and Volume Properties
Accessible surface: 576.557	Positive charged surface: 369.06	Negative charged surface: 207.497	Volume: 320.375
Hydrophobic surface: 497.258	Hydrophilic surface: 79.299

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.