MMsINC Database Search


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MMsINC code: MMs00991484

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(N(C(=O)c2cc3N=C4N(CCCCC4)C(=O)c3cc2)C)cc1

InChI:

InChI=1/C21H20FN3O2/c1-24(16-9-7-15(22)8-10-16)20(26)14-6-11-17-18(13-14)23-19-5-3-2-4-12-25(19)21(17)27/h6-11,13H,2-5,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.892 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -4.88051	SlogP: 4.1621	Reactive groups: 0

Topological Properties
Globularity: 0.0224274	Sterimol/B1: 2.72977	Sterimol/B2: 2.84261	Sterimol/B3: 3.56217
Sterimol/B4: 6.20744	Sterimol/L: 18.846

Surface and Volume Properties
Accessible surface: 584.014	Positive charged surface: 365.756	Negative charged surface: 218.258	Volume: 336
Hydrophobic surface: 510.955	Hydrophilic surface: 73.059

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.