MMsINC Database Search


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MMsINC code: MMs00239728

Type: Neutral
Formula: C₁₈H₂₀FN₃O

SMILES:

Fc1ccc(Nc2ncccc2C(=O)NC2CCCCC2)cc1

InChI:

InChI=1/C18H20FN3O/c19-13-8-10-15(11-9-13)21-17-16(7-4-12-20-17)18(23)22-14-5-2-1-3-6-14/h4,7-12,14H,1-3,5-6H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5048 kcal/mol

Physical Properties
Molecular Weight: 313.376 g/mol	logS: -3.97057	SlogP: 4.0268	Reactive groups: 0

Topological Properties
Globularity: 0.0492023	Sterimol/B1: 2.55048	Sterimol/B2: 3.19479	Sterimol/B3: 3.42795
Sterimol/B4: 8.36453	Sterimol/L: 16.7401

Surface and Volume Properties
Accessible surface: 562.257	Positive charged surface: 374.397	Negative charged surface: 187.86	Volume: 302
Hydrophobic surface: 517.981	Hydrophilic surface: 44.276

Pharmacophoric Properties
Hydrogen bond donors: 2	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.