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COMGENEX-ZINC06833428

MMsINC code: MMs01212744

Type: Neutral
Formula: C₂₀H₂₉FN₃O₃+

SMILES:

Fc1cc(ccc1)C(=O)N1C(COC12CCCCC2)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C20H28FN3O3/c1-23(2)12-11-22-18(25)17-14-27-20(9-4-3-5-10-20)24(17)19(26)15-7-6-8-16(21)13-15/h6-8,13,17H,3-5,9-12,14H2,1-2H3,(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)=74.7015 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: 0.138737	Sterimol/B1: 2.23244	Sterimol/B2: 3.67703	Sterimol/B3: 6.17485
Sterimol/B4: 7.52435	Sterimol/L: 16.1501

Surface and Volume Properties
Accessible surface: 619.479	Positive charged surface: 481.807	Negative charged surface: 137.671	Volume: 372
Hydrophobic surface: 516.463	Hydrophilic surface: 103.016

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

MMs01212745
COMGENEX-ZINC06833428