MMsINC Database Search


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

MMsINC code: MMs00885399

Type: Neutral
Formula: C₂₁H₁₉FN₄O

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3NCCOC)-c2ccccc2)cc1

InChI:

InChI=1/C21H19FN4O/c1-27-12-11-23-20-19-18(15-5-3-2-4-6-15)13-26(21(19)25-14-24-20)17-9-7-16(22)8-10-17/h2-10,13-14H,11-12H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5539 kcal/mol

Physical Properties
Molecular Weight: 362.408 g/mol	logS: -6.50429	SlogP: 4.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0530315	Sterimol/B1: 2.53065	Sterimol/B2: 4.23068	Sterimol/B3: 5.43597
Sterimol/B4: 6.19527	Sterimol/L: 17.6617

Surface and Volume Properties
Accessible surface: 605.263	Positive charged surface: 400.198	Negative charged surface: 200.311	Volume: 345.5
Hydrophobic surface: 529.272	Hydrophilic surface: 75.991

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.