MMsINC Database Search


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

MMsINC code: MMs02610823

Type: Neutral
Formula: C₂₁H₁₉FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCc2c3c([nH]c2)cccc3)c1)C

InChI:

InChI=1/C21H19FN4/c1-14-25-20(15-6-8-17(22)9-7-15)12-21(26-14)23-11-10-16-13-24-19-5-3-2-4-18(16)19/h2-9,12-13,24H,10-11H2,1H3,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8204 kcal/mol

Physical Properties
Molecular Weight: 346.409 g/mol	logS: -5.19718	SlogP: 4.72699	Reactive groups: 0

Topological Properties
Globularity: 0.0877523	Sterimol/B1: 2.32029	Sterimol/B2: 4.2188	Sterimol/B3: 5.04191
Sterimol/B4: 10.1318	Sterimol/L: 15.7721

Surface and Volume Properties
Accessible surface: 630.555	Positive charged surface: 363.218	Negative charged surface: 257.196	Volume: 338.125
Hydrophobic surface: 517.687	Hydrophilic surface: 112.868

Pharmacophoric Properties
Hydrogen bond donors: 2	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.