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MMsINC code: MMs00534296

Type: Neutral
Formula: C₂₁H₂₈FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C(=O)C(N2CCN(CC2)C2CCCCC2)CC1=O

InChI:

InChI=1/C21H28FN3O2/c22-17-8-6-16(7-9-17)15-25-20(26)14-19(21(25)27)24-12-10-23(11-13-24)18-4-2-1-3-5-18/h6-9,18-19H,1-5,10-15H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.285 kcal/mol

Physical Properties
Molecular Weight: 373.472 g/mol	logS: -3.55383	SlogP: 2.6699	Reactive groups: 0

Topological Properties
Globularity: 0.09968	Sterimol/B1: 2.85124	Sterimol/B2: 4.66943	Sterimol/B3: 4.95746
Sterimol/B4: 6.62585	Sterimol/L: 15.6186

Surface and Volume Properties
Accessible surface: 618.557	Positive charged surface: 439.405	Negative charged surface: 179.152	Volume: 362.875
Hydrophobic surface: 547.875	Hydrophilic surface: 70.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs00534297
CHEMBLOCK-ZINC02884538