MMsINC Database Search


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MMsINC code: MMs01053072

Type: Neutral
Formula: C₂₂H₂₆FN₃O₃

SMILES:

Fc1ccccc1NC(=O)N(Cc1ccc(OC)cc1)C1CCN(CC1)C(=O)C

InChI:

InChI=1/C22H26FN3O3/c1-16(27)25-13-11-18(12-14-25)26(15-17-7-9-19(29-2)10-8-17)22(28)24-21-6-4-3-5-20(21)23/h3-10,18H,11-15H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.196 kcal/mol

Physical Properties
Molecular Weight: 399.466 g/mol	logS: -4.06178	SlogP: 4.1457	Reactive groups: 0

Topological Properties
Globularity: 0.189131	Sterimol/B1: 2.13993	Sterimol/B2: 2.20688	Sterimol/B3: 6.34138
Sterimol/B4: 10.7071	Sterimol/L: 15.3529

Surface and Volume Properties
Accessible surface: 641.933	Positive charged surface: 432.199	Negative charged surface: 209.735	Volume: 379
Hydrophobic surface: 576.481	Hydrophilic surface: 65.452

Pharmacophoric Properties
Hydrogen bond donors: 1	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.