MMsINC Database Search


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MMsINC code: MMs00422847

Type: Neutral
Formula: C₁₇H₂₁FN₄O

SMILES:

Fc1ccccc1C(n1nnc(c1)C(=O)NC1CCCCC1)C

InChI:

InChI=1/C17H21FN4O/c1-12(14-9-5-6-10-15(14)18)22-11-16(20-21-22)17(23)19-13-7-3-2-4-8-13/h5-6,9-13H,2-4,7-8H2,1H3,(H,19,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1191 kcal/mol

Physical Properties
Molecular Weight: 316.38 g/mol	logS: -3.39547	SlogP: 3.1845	Reactive groups: 0

Topological Properties
Globularity: 0.0577206	Sterimol/B1: 2.19886	Sterimol/B2: 2.459	Sterimol/B3: 4.90381
Sterimol/B4: 6.81998	Sterimol/L: 17.0329

Surface and Volume Properties
Accessible surface: 574.536	Positive charged surface: 350.954	Negative charged surface: 223.582	Volume: 305.125
Hydrophobic surface: 461.487	Hydrophilic surface: 113.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.