MMsINC Database Search


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MMsINC code: MMs00908133

Type: Neutral
Formula: C₂₀H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)C1CCN(CC1)c1oc2c(n1)cccc2

InChI:

InChI=1/C20H20FN3O2/c21-16-7-5-14(6-8-16)13-22-19(25)15-9-11-24(12-10-15)20-23-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9629 kcal/mol

Physical Properties
Molecular Weight: 353.397 g/mol	logS: -5.08835	SlogP: 3.7661	Reactive groups: 0

Topological Properties
Globularity: 0.0380129	Sterimol/B1: 2.70337	Sterimol/B2: 3.4552	Sterimol/B3: 3.8782
Sterimol/B4: 6.29395	Sterimol/L: 19.7943

Surface and Volume Properties
Accessible surface: 634.065	Positive charged surface: 395.508	Negative charged surface: 238.557	Volume: 331.875
Hydrophobic surface: 541.224	Hydrophilic surface: 92.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.