MMsINC Database Search


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MMsINC code: MMs01949028

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccccc1C(=O)Nc1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C20H20FN3O/c21-17-9-5-4-8-16(17)20(25)23-14-10-11-19-18(12-14)22-13-24(19)15-6-2-1-3-7-15/h4-5,8-13,15H,1-3,6-7H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0135 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -5.4347	SlogP: 5.0284	Reactive groups: 0

Topological Properties
Globularity: 0.0320439	Sterimol/B1: 2.49955	Sterimol/B2: 3.21382	Sterimol/B3: 3.87707
Sterimol/B4: 5.25071	Sterimol/L: 19.5932

Surface and Volume Properties
Accessible surface: 583.171	Positive charged surface: 366.874	Negative charged surface: 216.297	Volume: 325.5
Hydrophobic surface: 521.425	Hydrophilic surface: 61.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.