MMsINC Database Search


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MMsINC code: MMs02610843

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(N2CCC(O)CC2)c1)-c1ncccc1

InChI:

InChI=1/C20H19FN4O/c21-15-6-4-14(5-7-15)18-13-19(25-11-8-16(26)9-12-25)24-20(23-18)17-3-1-2-10-22-17/h1-7,10,13,16,26H,8-9,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.038 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -4.96273	SlogP: 3.3058	Reactive groups: 0

Topological Properties
Globularity: 0.0275817	Sterimol/B1: 2.83879	Sterimol/B2: 3.44268	Sterimol/B3: 3.51042
Sterimol/B4: 11.1997	Sterimol/L: 15.4032

Surface and Volume Properties
Accessible surface: 602.318	Positive charged surface: 382.912	Negative charged surface: 213.87	Volume: 330.5
Hydrophobic surface: 501.742	Hydrophilic surface: 100.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.