MMsINC Database Search


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MMsINC code: MMs02990895

Type: Neutral
Formula: C₂₁H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(OCCCCC)cc1

InChI:

InChI=1/C21H25FN2O3/c1-2-3-4-15-27-19-11-9-18(10-12-19)24-21(26)20(25)23-14-13-16-5-7-17(22)8-6-16/h5-12H,2-4,13-15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6207 kcal/mol

Physical Properties
Molecular Weight: 372.44 g/mol	logS: -5.49369	SlogP: 3.69207	Reactive groups: 0

Topological Properties
Globularity: 0.0142203	Sterimol/B1: 2.85483	Sterimol/B2: 3.12001	Sterimol/B3: 3.34489
Sterimol/B4: 4.83728	Sterimol/L: 26.1822

Surface and Volume Properties
Accessible surface: 711.99	Positive charged surface: 448.731	Negative charged surface: 263.26	Volume: 366.25
Hydrophobic surface: 584.12	Hydrophilic surface: 127.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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.