MMsINC Database Search


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MMsINC code: MMs00843455

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H21FN2O2/c1-14-2-4-15(5-3-14)12-22-20(25)18-10-11-19(24)23(18)13-16-6-8-17(21)9-7-16/h2-9,18H,10-13H2,1H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5529 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.36692	SlogP: 3.47432	Reactive groups: 0

Topological Properties
Globularity: 0.0638775	Sterimol/B1: 2.85632	Sterimol/B2: 4.03418	Sterimol/B3: 4.75261
Sterimol/B4: 6.08516	Sterimol/L: 18.4121

Surface and Volume Properties
Accessible surface: 617.213	Positive charged surface: 360.538	Negative charged surface: 256.676	Volume: 331.75
Hydrophobic surface: 541.173	Hydrophilic surface: 76.04

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.