MMsINC Database Search


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MMsINC code: MMs01192322

Type: Neutral
Formula: C₂₃H₂₅FN₂O₂

SMILES:

Fc1ccc(cc1)C(CC(=O)N1CCOCC1)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C23H25FN2O2/c1-2-25-16-21(19-5-3-4-6-22(19)25)20(17-7-9-18(24)10-8-17)15-23(27)26-11-13-28-14-12-26/h3-10,16,20H,2,11-15H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1712 kcal/mol

Physical Properties
Molecular Weight: 380.463 g/mol	logS: -4.10845	SlogP: 4.4475	Reactive groups: 0

Topological Properties
Globularity: 0.222488	Sterimol/B1: 2.5181	Sterimol/B2: 5.09739	Sterimol/B3: 6.81241
Sterimol/B4: 7.33653	Sterimol/L: 15.4107

Surface and Volume Properties
Accessible surface: 653.013	Positive charged surface: 435.892	Negative charged surface: 211.729	Volume: 373.875
Hydrophobic surface: 595.329	Hydrophilic surface: 57.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.