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MMsINC code: MMs01714262

Type: Neutral
Formula: C₂₅H₂₅FN₂O₂

SMILES:

Fc1cc(OCC(=O)N2CCN(CC2)C(c2ccccc2)c2ccccc2)ccc1

InChI:

InChI=1/C25H25FN2O2/c26-22-12-7-13-23(18-22)30-19-24(29)27-14-16-28(17-15-27)25(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-13,18,25H,14-17,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.45 kcal/mol

Physical Properties
Molecular Weight: 404.485 g/mol	logS: -5.37935	SlogP: 4.2338	Reactive groups: 0

Topological Properties
Globularity: 0.0577084	Sterimol/B1: 2.49933	Sterimol/B2: 3.47314	Sterimol/B3: 4.31434
Sterimol/B4: 8.80385	Sterimol/L: 18.9379

Surface and Volume Properties
Accessible surface: 688.578	Positive charged surface: 411.551	Negative charged surface: 277.028	Volume: 397
Hydrophobic surface: 645.652	Hydrophilic surface: 42.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs01714263
ENAMINE-ZINC06938700