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PUBCHEM-ZINC06579218

MMsINC code: MMs03806464

Type: Ionized
Formula: C₂₃H₂₉FNO+

SMILES:

FCCc1cc2CC([NH+]3CCC(CC3)c3ccccc3)C(O)Cc2cc1

InChI:

InChI=1/C23H28FNO/c24-11-8-17-6-7-20-16-23(26)22(15-21(20)14-17)25-12-9-19(10-13-25)18-4-2-1-3-5-18/h1-7,14,19,22-23,26H,8-13,15-16H2/p+1/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6449 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.489 g/mol	logS: -3.88977	SlogP: 2.48911	Reactive groups: 1

Topological Properties
Globularity: 0.0407407	Sterimol/B1: 3.4876	Sterimol/B2: 3.90995	Sterimol/B3: 3.91471
Sterimol/B4: 5.86073	Sterimol/L: 19.8749

Surface and Volume Properties
Accessible surface: 644.468	Positive charged surface: 441.378	Negative charged surface: 203.09	Volume: 367.75
Hydrophobic surface: 556.285	Hydrophilic surface: 88.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03806463
PUBCHEM-ZINC06579218