MMsINC Database Search


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

MMsINC code: MMs00429969

Type: Neutral
Formula: C₂₀H₁₉FN₄O₃

SMILES:

Fc1ccc(cc1)C=1N(CC(=O)N2CCC(CC2)C(=O)N)C(=O)C(=CC=1)C#N

InChI:

InChI=1/C20H19FN4O3/c21-16-4-1-13(2-5-16)17-6-3-15(11-22)20(28)25(17)12-18(26)24-9-7-14(8-10-24)19(23)27/h1-6,14H,7-10,12H2,(H2,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4668 kcal/mol

Physical Properties
Molecular Weight: 382.395 g/mol	logS: -3.98699	SlogP: 1.18268	Reactive groups: 0

Topological Properties
Globularity: 0.0974694	Sterimol/B1: 2.74306	Sterimol/B2: 4.21024	Sterimol/B3: 4.86569
Sterimol/B4: 7.34633	Sterimol/L: 15.9075

Surface and Volume Properties
Accessible surface: 592.535	Positive charged surface: 340.955	Negative charged surface: 251.58	Volume: 344.5
Hydrophobic surface: 365.864	Hydrophilic surface: 226.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.