MMsINC Database Search


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MMsINC code: MMs01542760

Type: Neutral
Formula: C₂₃H₂₂FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)COC(=O)c2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C23H22FN3O3/c1-16-14-20(19-4-2-3-5-21(19)25-16)23(29)30-15-22(28)27-12-10-26(11-13-27)18-8-6-17(24)7-9-18/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.407 kcal/mol

Physical Properties
Molecular Weight: 407.445 g/mol	logS: -4.90069	SlogP: 3.18792	Reactive groups: 0

Topological Properties
Globularity: 0.0310725	Sterimol/B1: 1.969	Sterimol/B2: 3.0468	Sterimol/B3: 4.47223
Sterimol/B4: 8.92679	Sterimol/L: 20.8173

Surface and Volume Properties
Accessible surface: 684.122	Positive charged surface: 420.552	Negative charged surface: 258.527	Volume: 378.625
Hydrophobic surface: 592.689	Hydrophilic surface: 91.433

Pharmacophoric Properties
Hydrogen bond donors: 0	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.