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PUBCHEM-ZINC04760834

MMsINC code: MMs03167194

Type: Ionized
Formula: C₁₆H₂₁N₄O₅+

SMILES:

O=C1N(CC(=O)NC1)C(=O)C(NC(=O)C([NH3+])Cc1ccccc1)CO

InChI:

InChI=1/C16H20N4O5/c17-11(6-10-4-2-1-3-5-10)15(24)19-12(9-21)16(25)20-8-13(22)18-7-14(20)23/h1-5,11-12,21H,6-9,17H2,(H,18,22)(H,19,24)/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9578 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.367 g/mol	logS: -1.83221	SlogP: -3.19833	Reactive groups: 0

Topological Properties
Globularity: 0.0667576	Sterimol/B1: 3.32405	Sterimol/B2: 3.92533	Sterimol/B3: 4.15555
Sterimol/B4: 6.32605	Sterimol/L: 16.9779

Surface and Volume Properties
Accessible surface: 586.546	Positive charged surface: 384.441	Negative charged surface: 202.105	Volume: 319.625
Hydrophobic surface: 315.153	Hydrophilic surface: 271.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03167193
PUBCHEM-ZINC04760834