MMsINC Database Search


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MMsINC code: MMs00910680

Type: Neutral
Formula: C₂₀H₁₈FN₃O₂

SMILES:

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

InChI:

InChI=1/C20H18FN3O2/c21-14-6-8-15(9-7-14)22-19(25)13-5-10-16-17(12-13)23-18-4-2-1-3-11-24(18)20(16)26/h5-10,12H,1-4,11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0886 kcal/mol

Physical Properties
Molecular Weight: 351.381 g/mol	logS: -4.9865	SlogP: 4.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0222633	Sterimol/B1: 2.64469	Sterimol/B2: 3.13602	Sterimol/B3: 3.69791
Sterimol/B4: 5.74743	Sterimol/L: 18.8294

Surface and Volume Properties
Accessible surface: 581.357	Positive charged surface: 348.696	Negative charged surface: 232.661	Volume: 321.125
Hydrophobic surface: 496.663	Hydrophilic surface: 84.694

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.