MMsINC Database Search


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MMsINC code: MMs00405248

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃

SMILES:

Fc1cc(ccc1)C(N(C(=O)c1occc1)c1ccccc1)C(=O)NC(C)(C)C

InChI:

InChI=1/C23H23FN2O3/c1-23(2,3)25-21(27)20(16-9-7-10-17(24)15-16)26(18-11-5-4-6-12-18)22(28)19-13-8-14-29-19/h4-15,20H,1-3H3,(H,25,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.745 kcal/mol

Physical Properties
Molecular Weight: 394.446 g/mol	logS: -6.21753	SlogP: 4.817	Reactive groups: 0

Topological Properties
Globularity: 0.314703	Sterimol/B1: 2.14796	Sterimol/B2: 4.22339	Sterimol/B3: 6.16097
Sterimol/B4: 9.68856	Sterimol/L: 14.9813

Surface and Volume Properties
Accessible surface: 622.7	Positive charged surface: 366.485	Negative charged surface: 256.215	Volume: 378.25
Hydrophobic surface: 531.275	Hydrophilic surface: 91.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.