MMsINC Database Search


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MMsINC code: MMs02682526

Type: Neutral
Formula: C₁₈H₁₉FN₄O₂

SMILES:

Fc1ccccc1CN1CCN(CC(=O)NCc2ncccc2)C1=O

InChI:

InChI=1/C18H19FN4O2/c19-16-7-2-1-5-14(16)12-22-9-10-23(18(22)25)13-17(24)21-11-15-6-3-4-8-20-15/h1-8H,9-13H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2569 kcal/mol

Physical Properties
Molecular Weight: 342.374 g/mol	logS: -2.43932	SlogP: 2.3075	Reactive groups: 0

Topological Properties
Globularity: 0.0396139	Sterimol/B1: 2.82152	Sterimol/B2: 4.31334	Sterimol/B3: 4.51162
Sterimol/B4: 4.75714	Sterimol/L: 19.3402

Surface and Volume Properties
Accessible surface: 609.07	Positive charged surface: 417.372	Negative charged surface: 191.698	Volume: 321.75
Hydrophobic surface: 512.317	Hydrophilic surface: 96.753

Pharmacophoric Properties
Hydrogen bond donors: 1	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.