MMsINC Database Search


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MMsINC code: MMs02525769

Type: Neutral
Formula: C₂₀H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CCN(Cc2cc(ccc2)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6757 kcal/mol

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

Topological Properties
Globularity: 0.0406788	Sterimol/B1: 2.45895	Sterimol/B2: 3.87764	Sterimol/B3: 4.85654
Sterimol/B4: 5.42585	Sterimol/L: 20.6626

Surface and Volume Properties
Accessible surface: 648.053	Positive charged surface: 419.677	Negative charged surface: 228.376	Volume: 345.25
Hydrophobic surface: 560.772	Hydrophilic surface: 87.281

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.