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IFLAB-ZINC04554406

MMsINC code: MMs02059146

Type: Ionized
Formula: C₁₈H₂₆N₃O₅+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCC)c1cc2OCOc2cc1

InChI:

InChI=1/C18H25N3O5/c1-2-5-19-17(22)18(23)20-11-14(21-6-8-24-9-7-21)13-3-4-15-16(10-13)26-12-25-15/h3-4,10,14H,2,5-9,11-12H2,1H3,(H,19,22)(H,20,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2586 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.422 g/mol	logS: -2.35264	SlogP: -0.8906	Reactive groups: 0

Topological Properties
Globularity: 0.0777286	Sterimol/B1: 3.28725	Sterimol/B2: 3.59266	Sterimol/B3: 4.0147
Sterimol/B4: 6.36257	Sterimol/L: 19.2373

Surface and Volume Properties
Accessible surface: 626.174	Positive charged surface: 490.311	Negative charged surface: 135.863	Volume: 345.125
Hydrophobic surface: 447.401	Hydrophilic surface: 178.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs02059145
IFLAB-ZINC04554406