MMsINC Database Search


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MMsINC code: MMs01207556

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1cc(-n2ncc(C(=O)NCC(C)C)c2-c2ccccc2)ccc1

InChI:

InChI=1/C20H20FN3O/c1-14(2)12-22-20(25)18-13-23-24(17-10-6-9-16(21)11-17)19(18)15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8307 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -5.10583	SlogP: 4.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0422436	Sterimol/B1: 2.51652	Sterimol/B2: 3.86645	Sterimol/B3: 5.11247
Sterimol/B4: 5.87624	Sterimol/L: 17.3116

Surface and Volume Properties
Accessible surface: 587.631	Positive charged surface: 352.94	Negative charged surface: 234.691	Volume: 329.125
Hydrophobic surface: 503.663	Hydrophilic surface: 83.968

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.