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COMGENEX-ZINC04526810

MMsINC code: MMs01144997

Type: Ionized
Formula: C₂₂H₂₇FN₃O₃+

SMILES:

Fc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C22H26FN3O3/c23-19-8-4-7-18(16-19)21(27)25-20(15-17-5-2-1-3-6-17)22(28)24-9-10-26-11-13-29-14-12-26/h1-8,16,20H,9-15H2,(H,24,28)(H,25,27)/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7858 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.474 g/mol	logS: -3.99291	SlogP: 0.19807	Reactive groups: 0

Topological Properties
Globularity: 0.081364	Sterimol/B1: 2.20709	Sterimol/B2: 3.4312	Sterimol/B3: 4.32781
Sterimol/B4: 9.9273	Sterimol/L: 17.5581

Surface and Volume Properties
Accessible surface: 710.933	Positive charged surface: 478.839	Negative charged surface: 232.094	Volume: 389.75
Hydrophobic surface: 621.317	Hydrophilic surface: 89.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01144996
COMGENEX-ZINC04526810