MMsINC Database Search


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MMsINC code: MMs00843520

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCCc1ccccc1

InChI:

InChI=1/C20H21FN2O2/c21-17-8-6-16(7-9-17)14-23-18(10-11-19(23)24)20(25)22-13-12-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3826 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -3.95447	SlogP: 2.94197	Reactive groups: 0

Topological Properties
Globularity: 0.0574719	Sterimol/B1: 3.09502	Sterimol/B2: 3.93193	Sterimol/B3: 4.25306
Sterimol/B4: 6.71806	Sterimol/L: 17.6481

Surface and Volume Properties
Accessible surface: 612.57	Positive charged surface: 361.696	Negative charged surface: 250.874	Volume: 330.25
Hydrophobic surface: 542.452	Hydrophilic surface: 70.118

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.