MMsINC Database Search


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

MMsINC code: MMs01001834

Type: Neutral
Formula: C₂₀H₁₈FN₃O₂

SMILES:

Fc1ccccc1NC(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1

InChI:

InChI=1/C20H18FN3O2/c21-15-6-3-4-7-16(15)23-19(25)13-9-10-14-17(12-13)22-18-8-2-1-5-11-24(18)20(14)26/h3-4,6-7,9-10,12H,1-2,5,8,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2048 kcal/mol

Physical Properties
Molecular Weight: 351.381 g/mol	logS: -4.9865	SlogP: 4.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0205735	Sterimol/B1: 2.57331	Sterimol/B2: 2.6881	Sterimol/B3: 3.60963
Sterimol/B4: 6.29934	Sterimol/L: 18.5606

Surface and Volume Properties
Accessible surface: 576.121	Positive charged surface: 345.169	Negative charged surface: 230.952	Volume: 321.75
Hydrophobic surface: 495.988	Hydrophilic surface: 80.133

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: no related molecules available.