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PUBCHEM-ZINC02380169

MMsINC code: MMs02885955

Type: Ionized
Formula: C₂₃H₂₇FN₃O₃+

SMILES:

Fc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C23H26FN3O3/c1-17-2-6-19(7-3-17)22(28)26-21(16-18-4-8-20(24)9-5-18)23(29)25-10-11-27-12-14-30-15-13-27/h2-9,16H,10-15H2,1H3,(H,25,29)(H,26,28)/p+1/b21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.494 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.485 g/mol	logS: -4.97673	SlogP: 0.93632	Reactive groups: 0

Topological Properties
Globularity: 0.0643817	Sterimol/B1: 3.47491	Sterimol/B2: 3.66044	Sterimol/B3: 5.6315
Sterimol/B4: 9.61235	Sterimol/L: 17.2095

Surface and Volume Properties
Accessible surface: 725.229	Positive charged surface: 496.508	Negative charged surface: 228.721	Volume: 404.625
Hydrophobic surface: 635.268	Hydrophilic surface: 89.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02885954
PUBCHEM-ZINC02380169