MMsINC Database Search


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MMsINC code: MMs00471769

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1cc(NC(=O)C(N2Cc3c(cccc3)C2=O)C(CC)C)ccc1

InChI:

InChI=1/C20H21FN2O2/c1-3-13(2)18(19(24)22-16-9-6-8-15(21)11-16)23-12-14-7-4-5-10-17(14)20(23)25/h4-11,13,18H,3,12H2,1-2H3,(H,22,24)/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3726 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -5.0848	SlogP: 4.1013	Reactive groups: 0

Topological Properties
Globularity: 0.107266	Sterimol/B1: 2.14998	Sterimol/B2: 3.17823	Sterimol/B3: 4.64805
Sterimol/B4: 10.0235	Sterimol/L: 15.9802

Surface and Volume Properties
Accessible surface: 589.935	Positive charged surface: 339.633	Negative charged surface: 250.302	Volume: 330.375
Hydrophobic surface: 501.742	Hydrophilic surface: 88.193

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.