MMsINC Database Search


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MMsINC code: MMs01137336

Type: Neutral
Formula: C₂₃H₂₅FN₂O₂

SMILES:

Fc1ccccc1-n1c(cc(C(=O)NCCCC)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C23H25FN2O2/c1-4-5-14-25-23(27)19-15-22(17-10-12-18(28-3)13-11-17)26(16(19)2)21-9-7-6-8-20(21)24/h6-13,15H,4-5,14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.243 kcal/mol

Physical Properties
Molecular Weight: 380.463 g/mol	logS: -5.79023	SlogP: 5.13032	Reactive groups: 0

Topological Properties
Globularity: 0.0362825	Sterimol/B1: 3.51868	Sterimol/B2: 3.9707	Sterimol/B3: 5.81235
Sterimol/B4: 7.19611	Sterimol/L: 17.8107

Surface and Volume Properties
Accessible surface: 687.344	Positive charged surface: 448.068	Negative charged surface: 239.277	Volume: 377.5
Hydrophobic surface: 609.173	Hydrophilic surface: 78.171

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.