MMsINC Database Search


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MMsINC code: MMs02610204

Type: Neutral
Formula: C₂₃H₂₃FN₄O₂

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCC3(OCCO3)CC2)c1)C

InChI:

InChI=1/C23H23FN4O2/c1-16-26-21(19-12-18(14-25-15-19)17-2-4-20(24)5-3-17)13-22(27-16)28-8-6-23(7-9-28)29-10-11-30-23/h2-5,12-15H,6-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.511 kcal/mol

Physical Properties
Molecular Weight: 406.461 g/mol	logS: -5.41956	SlogP: 3.99642	Reactive groups: 0

Topological Properties
Globularity: 0.0268838	Sterimol/B1: 2.04909	Sterimol/B2: 3.72992	Sterimol/B3: 3.93675
Sterimol/B4: 8.51743	Sterimol/L: 20.9505

Surface and Volume Properties
Accessible surface: 676.411	Positive charged surface: 455.414	Negative charged surface: 204.784	Volume: 381.75
Hydrophobic surface: 604.12	Hydrophilic surface: 72.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.