MMsINC Database Search


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MMsINC code: MMs01043438

Type: Neutral
Formula: C₂₂H₂₀FN₃O₂

SMILES:

Fc1cc2c(ncc(C(=O)c3ccccc3)c2N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C22H20FN3O2/c23-16-6-7-19-17(12-16)20(26-10-8-15(9-11-26)22(24)28)18(13-25-19)21(27)14-4-2-1-3-5-14/h1-7,12-13,15H,8-11H2,(H2,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.85 kcal/mol

Physical Properties
Molecular Weight: 377.419 g/mol	logS: -4.85604	SlogP: 3.3066	Reactive groups: 0

Topological Properties
Globularity: 0.180456	Sterimol/B1: 2.097	Sterimol/B2: 2.72474	Sterimol/B3: 5.53192
Sterimol/B4: 9.08445	Sterimol/L: 14.0181

Surface and Volume Properties
Accessible surface: 581.81	Positive charged surface: 346.908	Negative charged surface: 231.846	Volume: 345.375
Hydrophobic surface: 433.418	Hydrophilic surface: 148.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.