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IFLAB-ZINC04554407

MMsINC code: MMs02059148

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.278 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: 0.0655597	Sterimol/B1: 3.27292	Sterimol/B2: 3.89838	Sterimol/B3: 4.52422
Sterimol/B4: 8.46764	Sterimol/L: 17.4433

Surface and Volume Properties
Accessible surface: 639.527	Positive charged surface: 501.614	Negative charged surface: 137.913	Volume: 348.25
Hydrophobic surface: 450.9	Hydrophilic surface: 188.627

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:

MMs02059147
IFLAB-ZINC04554407