MMsINC Database Search


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MMsINC code: MMs00546902

Type: Neutral
Formula: C₂₃H₂₄FN₃O₃

SMILES:

Fc1ccc(cc1)C(=O)N1CCN(CC1)c1nc2c(c(c1)C)c(OC)ccc2OC

InChI:

InChI=1/C23H24FN3O3/c1-15-14-20(25-22-19(30-3)9-8-18(29-2)21(15)22)26-10-12-27(13-11-26)23(28)16-4-6-17(24)7-5-16/h4-9,14H,10-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.1 kcal/mol

Physical Properties
Molecular Weight: 409.461 g/mol	logS: -5.06507	SlogP: 3.66192	Reactive groups: 0

Topological Properties
Globularity: 0.0656826	Sterimol/B1: 2.19399	Sterimol/B2: 3.89756	Sterimol/B3: 4.86471
Sterimol/B4: 9.66031	Sterimol/L: 18.0112

Surface and Volume Properties
Accessible surface: 671.187	Positive charged surface: 477.198	Negative charged surface: 188.299	Volume: 381.875
Hydrophobic surface: 607.18	Hydrophilic surface: 64.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.