MMsINC Database Search


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MMsINC code: MMs00970207

Type: Neutral
Formula: C₂₀H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)CN1CCN(CC(=O)NCc2ccc(cc2)C)C1=O

InChI:

InChI=1/C20H22FN3O2/c1-15-2-4-16(5-3-15)12-22-19(25)14-24-11-10-23(20(24)26)13-17-6-8-18(21)9-7-17/h2-9H,10-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2984 kcal/mol

Physical Properties
Molecular Weight: 355.413 g/mol	logS: -4.01846	SlogP: 3.22092	Reactive groups: 0

Topological Properties
Globularity: 0.0375182	Sterimol/B1: 2.63905	Sterimol/B2: 3.91672	Sterimol/B3: 4.40701
Sterimol/B4: 5.53568	Sterimol/L: 20.4028

Surface and Volume Properties
Accessible surface: 652.22	Positive charged surface: 419.114	Negative charged surface: 233.106	Volume: 345.625
Hydrophobic surface: 564.003	Hydrophilic surface: 88.217

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

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.