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COMGENEX-ZINC06776434

MMsINC code: MMs01208668

Type: Neutral
Formula: C₂₀H₂₉FN₃O₃+

SMILES:

Fc1ccccc1C(=O)N1C(COC12CCCCC2)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H28FN3O3/c1-23(2)13-12-22-18(25)17-14-27-20(10-6-3-7-11-20)24(17)19(26)15-8-4-5-9-16(15)21/h4-5,8-9,17H,3,6-7,10-14H2,1-2H3,(H,22,25)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.257 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.468 g/mol	logS: -3.58465	SlogP: 0.5878	Reactive groups: 0

Topological Properties
Globularity: 0.139348	Sterimol/B1: 2.30288	Sterimol/B2: 3.43116	Sterimol/B3: 6.25193
Sterimol/B4: 7.88202	Sterimol/L: 16.1792

Surface and Volume Properties
Accessible surface: 617.59	Positive charged surface: 487.677	Negative charged surface: 129.913	Volume: 372.25
Hydrophobic surface: 519.203	Hydrophilic surface: 98.387

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01208669
COMGENEX-ZINC06776434