MMsINC Database Search


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MMsINC code: MMs00874132

Type: Neutral
Formula: C₂₄H₂₂FN₃O₂

SMILES:

Fc1ccccc1Cn1c2c(nc1CNc1ccc(cc1)C(OCC)=O)cccc2

InChI:

InChI=1/C24H22FN3O2/c1-2-30-24(29)17-11-13-19(14-12-17)26-15-23-27-21-9-5-6-10-22(21)28(23)16-18-7-3-4-8-20(18)25/h3-14,26H,2,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7483 kcal/mol

Physical Properties
Molecular Weight: 403.457 g/mol	logS: -5.86659	SlogP: 5.5453	Reactive groups: 0

Topological Properties
Globularity: 0.0410679	Sterimol/B1: 3.05493	Sterimol/B2: 4.41826	Sterimol/B3: 5.60183
Sterimol/B4: 6.17551	Sterimol/L: 19.8686

Surface and Volume Properties
Accessible surface: 701.366	Positive charged surface: 417.261	Negative charged surface: 284.105	Volume: 387.625
Hydrophobic surface: 586.256	Hydrophilic surface: 115.11

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.