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ENAMINE-ZINC03384079

MMsINC code: MMs01409045

Type: Ionized
Formula: C₂₃H₂₈FN₂O+

SMILES:

Fc1ccc(cc1)\C=C/C(=O)Nc1ccccc1C[NH+](C)C1CCCCC1

InChI:

InChI=1/C23H27FN2O/c1-26(21-8-3-2-4-9-21)17-19-7-5-6-10-22(19)25-23(27)16-13-18-11-14-20(24)15-12-18/h5-7,10-16,21H,2-4,8-9,17H2,1H3,(H,25,27)/p+1/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2464 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.488 g/mol	logS: -5.47387	SlogP: 4.0914	Reactive groups: 0

Topological Properties
Globularity: 0.269019	Sterimol/B1: 2.67395	Sterimol/B2: 4.84151	Sterimol/B3: 5.33363
Sterimol/B4: 8.83992	Sterimol/L: 13.3288

Surface and Volume Properties
Accessible surface: 606.213	Positive charged surface: 400.171	Negative charged surface: 206.042	Volume: 382.75
Hydrophobic surface: 550.948	Hydrophilic surface: 55.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01409042
ENAMINE-ZINC03384079