MMsINC Database Search


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MMsINC code: MMs00852105

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN1C(c2c(cccc2)C1=O)C(=O)NC(CC)C

InChI:

InChI=1/C20H21FN2O2/c1-3-13(2)22-19(24)18-16-6-4-5-7-17(16)20(25)23(18)12-14-8-10-15(21)11-9-14/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)=74.0264 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -4.63906	SlogP: 3.7994	Reactive groups: 0

Topological Properties
Globularity: 0.106819	Sterimol/B1: 3.73626	Sterimol/B2: 3.81708	Sterimol/B3: 5.33207
Sterimol/B4: 6.91388	Sterimol/L: 15.3142

Surface and Volume Properties
Accessible surface: 587.856	Positive charged surface: 337.537	Negative charged surface: 250.319	Volume: 331.875
Hydrophobic surface: 485.781	Hydrophilic surface: 102.075

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.