MMsINC Database Search


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MMsINC code: MMs03153181

Type: Neutral
Formula: C₁₉H₂₆FN₃O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)CCC(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C19H26FN3O3/c20-15-3-5-16(6-4-15)22-9-11-23(12-10-22)19(25)8-7-18(24)21-14-17-2-1-13-26-17/h3-6,17H,1-2,7-14H2,(H,21,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.804 kcal/mol

Physical Properties
Molecular Weight: 363.433 g/mol	logS: -2.45412	SlogP: 1.5497	Reactive groups: 0

Topological Properties
Globularity: 0.0420385	Sterimol/B1: 2.95947	Sterimol/B2: 3.44673	Sterimol/B3: 4.74448
Sterimol/B4: 5.96999	Sterimol/L: 21.609

Surface and Volume Properties
Accessible surface: 652.551	Positive charged surface: 474.485	Negative charged surface: 178.065	Volume: 347.125
Hydrophobic surface: 550.654	Hydrophilic surface: 101.897

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.