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PUBCHEM-ZINC06080669

MMsINC code: MMs03533194

Type: Ionized
Formula: C₁₉H₂₆N₅O₄+

SMILES:

O(CC)c1ccccc1N1C(O)=C(\C=N\CC[NH+]2CCNCC2)C(=O)NC1=O

InChI:

InChI=1/C19H25N5O4/c1-2-28-16-6-4-3-5-15(16)24-18(26)14(17(25)22-19(24)27)13-21-9-12-23-10-7-20-8-11-23/h3-6,13,20,26H,2,7-12H2,1H3,(H,22,25,27)/p+1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2372 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.448 g/mol	logS: -2.39799	SlogP: -0.53	Reactive groups: 0

Topological Properties
Globularity: 0.0379517	Sterimol/B1: 2.12117	Sterimol/B2: 2.43401	Sterimol/B3: 4.80689
Sterimol/B4: 8.77034	Sterimol/L: 19.1357

Surface and Volume Properties
Accessible surface: 680.614	Positive charged surface: 518.074	Negative charged surface: 162.54	Volume: 371.125
Hydrophobic surface: 455.991	Hydrophilic surface: 224.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03533193
PUBCHEM-ZINC06080669