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COMGENEX-ZINC06690005

MMsINC code: MMs01185227

Type: Ionized
Formula: C₁₈H₂₂N₃O₄-

SMILES:

O1CCCC1Cn1c2c(nc1CNC(=O)CCC)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C18H23N3O4/c1-2-4-17(22)19-10-16-20-14-9-12(18(23)24)6-7-15(14)21(16)11-13-5-3-8-25-13/h6-7,9,13H,2-5,8,10-11H2,1H3,(H,19,22)(H,23,24)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4924 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.32576	SlogP: 1.5279	Reactive groups: 0

Topological Properties
Globularity: 0.0829175	Sterimol/B1: 2.47332	Sterimol/B2: 3.50953	Sterimol/B3: 5.44241
Sterimol/B4: 7.52767	Sterimol/L: 17.5074

Surface and Volume Properties
Accessible surface: 595.33	Positive charged surface: 383.922	Negative charged surface: 211.408	Volume: 328.125
Hydrophobic surface: 409.391	Hydrophilic surface: 185.939

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

MMs01185226
COMGENEX-ZINC06690005