MMsINC Database Search


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MMsINC code: MMs03115334

Type: Neutral
Formula: C₂₅H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)-c1nc2c(cc(cc2)C)c(c1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C25H25FN2O3/c1-3-31-25(30)18-10-12-28(13-11-18)24(29)21-15-23(17-5-7-19(26)8-6-17)27-22-9-4-16(2)14-20(21)22/h4-9,14-15,18H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3659 kcal/mol

Physical Properties
Molecular Weight: 420.484 g/mol	logS: -6.22188	SlogP: 4.76462	Reactive groups: 0

Topological Properties
Globularity: 0.158629	Sterimol/B1: 2.21926	Sterimol/B2: 5.42901	Sterimol/B3: 7.28153
Sterimol/B4: 9.45545	Sterimol/L: 16.7266

Surface and Volume Properties
Accessible surface: 712.19	Positive charged surface: 437.733	Negative charged surface: 264.929	Volume: 402.25
Hydrophobic surface: 611.928	Hydrophilic surface: 100.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.