MMsINC Database Search


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MMsINC code: MMs00843516

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H21FN2O2/c1-14(16-5-3-2-4-6-16)22-20(25)18-11-12-19(24)23(18)13-15-7-9-17(21)10-8-15/h2-10,14,18H,11-13H2,1H3,(H,22,25)/t14-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9288 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.22021	SlogP: 3.556	Reactive groups: 0

Topological Properties
Globularity: 0.0968739	Sterimol/B1: 2.91313	Sterimol/B2: 3.07422	Sterimol/B3: 4.72523
Sterimol/B4: 7.26116	Sterimol/L: 16.628

Surface and Volume Properties
Accessible surface: 603.728	Positive charged surface: 335.995	Negative charged surface: 267.733	Volume: 330.5
Hydrophobic surface: 521.757	Hydrophilic surface: 81.971

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

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.