MMsINC Database Search


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MMsINC code: MMs01174433

Type: Neutral
Formula: C₂₁H₂₅FN₂O₂

SMILES:

Fc1ccccc1NC(=O)CNC(=O)c1ccc(cc1)CCCCCC

InChI:

InChI=1/C21H25FN2O2/c1-2-3-4-5-8-16-11-13-17(14-12-16)21(26)23-15-20(25)24-19-10-7-6-9-18(19)22/h6-7,9-14H,2-5,8,15H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7271 kcal/mol

Physical Properties
Molecular Weight: 356.441 g/mol	logS: -6.87244	SlogP: 4.31697	Reactive groups: 0

Topological Properties
Globularity: 0.0214766	Sterimol/B1: 2.34119	Sterimol/B2: 3.36075	Sterimol/B3: 4.83368
Sterimol/B4: 7.11519	Sterimol/L: 23.0618

Surface and Volume Properties
Accessible surface: 687.5	Positive charged surface: 435.786	Negative charged surface: 251.714	Volume: 358.375
Hydrophobic surface: 575.381	Hydrophilic surface: 112.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.