MMsINC Database Search


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

MMsINC code: MMs01012706

Type: Neutral
Formula: C₂₂H₂₁FN₄O₃

SMILES:

Fc1cc2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2cc(OC)ccc2)cc1

InChI:

InChI=1/C22H21FN4O3/c1-3-20-25-26(13-21(28)24-12-14-5-4-6-17(9-14)30-2)22(29)19-11-15-10-16(23)7-8-18(15)27(19)20/h4-11H,3,12-13H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.002 kcal/mol

Physical Properties
Molecular Weight: 408.433 g/mol	logS: -4.99965	SlogP: 3.3992	Reactive groups: 0

Topological Properties
Globularity: 0.0217126	Sterimol/B1: 2.46668	Sterimol/B2: 3.2549	Sterimol/B3: 3.42215
Sterimol/B4: 8.28001	Sterimol/L: 21.3593

Surface and Volume Properties
Accessible surface: 687.25	Positive charged surface: 424.524	Negative charged surface: 257.712	Volume: 376.75
Hydrophobic surface: 551.078	Hydrophilic surface: 136.172

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.