MMsINC Database Search


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

MMsINC code: MMs03450600

Type: Ionized
Formula: C₂₁H₂₁FN₃O₃-

SMILES:

Fc1cc2c(nc3N(C=C(C(=O)[O-])C(=O)c3c2)C)cc1N1CCCCCCC1

InChI:

InChI=1/C21H22FN3O3/c1-24-12-15(21(27)28)19(26)14-9-13-10-16(22)18(11-17(13)23-20(14)24)25-7-5-3-2-4-6-8-25/h9-12H,2-8H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7052 kcal/mol

Physical Properties
Molecular Weight: 382.415 g/mol	logS: -4.89782	SlogP: 2.4107	Reactive groups: 1

Topological Properties
Globularity: 0.0391718	Sterimol/B1: 2.18434	Sterimol/B2: 3.18495	Sterimol/B3: 3.70981
Sterimol/B4: 7.79505	Sterimol/L: 17.9438

Surface and Volume Properties
Accessible surface: 607.887	Positive charged surface: 392.411	Negative charged surface: 210.642	Volume: 352.25
Hydrophobic surface: 448.638	Hydrophilic surface: 159.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs03450599
PUBCHEM-ZINC05932683