MMsINC Database Search


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MMsINC code: MMs01006620

Type: Neutral
Formula: C₂₁H₂₂FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)C2ON=C(C2)c2ccccc2OC)cc1

InChI:

InChI=1/C21H22FN3O3/c1-27-19-5-3-2-4-17(19)18-14-20(28-23-18)21(26)25-12-10-24(11-13-25)16-8-6-15(22)7-9-16/h2-9,20H,10-14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.436 kcal/mol

Physical Properties
Molecular Weight: 383.423 g/mol	logS: -4.23063	SlogP: 2.6761	Reactive groups: 0

Topological Properties
Globularity: 0.111802	Sterimol/B1: 2.52958	Sterimol/B2: 4.84701	Sterimol/B3: 5.22348
Sterimol/B4: 5.59361	Sterimol/L: 16.7208

Surface and Volume Properties
Accessible surface: 636.375	Positive charged surface: 410.712	Negative charged surface: 225.663	Volume: 356.5
Hydrophobic surface: 549.663	Hydrophilic surface: 86.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.