MMsINC Database Search


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MMsINC code: MMs00991458

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccccc1N(C(=O)c1cc2N=C3N(CCCCC3)C(=O)c2cc1)C

InChI:

InChI=1/C21H20FN3O2/c1-24(18-8-5-4-7-16(18)22)20(26)14-10-11-15-17(13-14)23-19-9-3-2-6-12-25(19)21(15)27/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.787 kcal/mol

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

Topological Properties
Globularity: 0.045346	Sterimol/B1: 2.53045	Sterimol/B2: 3.57099	Sterimol/B3: 4.34446
Sterimol/B4: 6.23547	Sterimol/L: 18.0369

Surface and Volume Properties
Accessible surface: 592.371	Positive charged surface: 374.118	Negative charged surface: 218.253	Volume: 338.5
Hydrophobic surface: 517.799	Hydrophilic surface: 74.572

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.