MMsINC Database Search


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MMsINC code: MMs01050430

Type: Neutral
Formula: C₂₁H₂₃FN₂O₂

SMILES:

Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)CC(C)C)ccc1C

InChI:

InChI=1/C21H23FN2O2/c1-13(2)10-19(20(25)23-16-9-8-14(3)18(22)11-16)24-12-15-6-4-5-7-17(15)21(24)26/h4-9,11,13,19H,10,12H2,1-3H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0751 kcal/mol

Physical Properties
Molecular Weight: 354.425 g/mol	logS: -5.55872	SlogP: 4.40972	Reactive groups: 0

Topological Properties
Globularity: 0.0883486	Sterimol/B1: 3.7529	Sterimol/B2: 3.92099	Sterimol/B3: 3.97627
Sterimol/B4: 7.58554	Sterimol/L: 16.5276

Surface and Volume Properties
Accessible surface: 631.538	Positive charged surface: 376.175	Negative charged surface: 255.362	Volume: 343.875
Hydrophobic surface: 540.248	Hydrophilic surface: 91.29

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.