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MMsINC code: MMs01837132

Type: Neutral
Formula: C₂₅H₂₈FNO

SMILES:

Fc1ccccc1CNCCC(c1ccc(OC(C)C)cc1)c1ccccc1

InChI:

InChI=1/C25H28FNO/c1-19(2)28-23-14-12-21(13-15-23)24(20-8-4-3-5-9-20)16-17-27-18-22-10-6-7-11-25(22)26/h3-15,19,24,27H,16-18H2,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8226 kcal/mol

Physical Properties
Molecular Weight: 377.503 g/mol	logS: -5.79876	SlogP: 6.1911	Reactive groups: 0

Topological Properties
Globularity: 0.0932582	Sterimol/B1: 2.30468	Sterimol/B2: 3.78842	Sterimol/B3: 5.27648
Sterimol/B4: 10.1665	Sterimol/L: 18.8801

Surface and Volume Properties
Accessible surface: 698.633	Positive charged surface: 432.358	Negative charged surface: 266.275	Volume: 395.5
Hydrophobic surface: 633.112	Hydrophilic surface: 65.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01837133
IBS-ZINC02340405