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MMsINC code: MMs00779317

Type: Ionized
Formula: C₂₅H₃₃FN₃O₂+

SMILES:

Fc1ccccc1C[NH+]1CCC(CC1)C(=O)N1CCN(CC1)c1ccccc1OCC

InChI:

InChI=1/C25H32FN3O2/c1-2-31-24-10-6-5-9-23(24)28-15-17-29(18-16-28)25(30)20-11-13-27(14-12-20)19-21-7-3-4-8-22(21)26/h3-10,20H,2,11-19H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7016 kcal/mol

Physical Properties
Molecular Weight: 426.556 g/mol	logS: -4.15054	SlogP: 2.6345	Reactive groups: 0

Topological Properties
Globularity: 0.0531485	Sterimol/B1: 2.57554	Sterimol/B2: 3.57613	Sterimol/B3: 4.35224
Sterimol/B4: 8.84296	Sterimol/L: 19.4881

Surface and Volume Properties
Accessible surface: 723.297	Positive charged surface: 518.053	Negative charged surface: 205.244	Volume: 433.625
Hydrophobic surface: 649.663	Hydrophilic surface: 73.634

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00779316
CHEMBRIDGE-ZINC04707000