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PUBCHEM-ZINC05424725

MMsINC code: MMs03266139

Type: Ionized
Formula: C₁₈H₂₃N₄O₆+

SMILES:

O(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1[nH+]c[nH]c1)C(OC)=O)CO

InChI:

InChI=1/C18H22N4O6/c1-27-17(25)14(7-13-8-19-11-20-13)21-16(24)15(9-23)22-18(26)28-10-12-5-3-2-4-6-12/h2-6,8,11,14-15,23H,7,9-10H2,1H3,(H,19,20)(H,21,24)(H,22,26)/p+1/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2735 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.404 g/mol	logS: -2.54815	SlogP: -0.41723	Reactive groups: 0

Topological Properties
Globularity: 0.108725	Sterimol/B1: 2.48442	Sterimol/B2: 2.7118	Sterimol/B3: 6.29909
Sterimol/B4: 8.23077	Sterimol/L: 18.5574

Surface and Volume Properties
Accessible surface: 678.708	Positive charged surface: 509.982	Negative charged surface: 168.726	Volume: 363.125
Hydrophobic surface: 444.907	Hydrophilic surface: 233.801

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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:

MMs03266138
PUBCHEM-ZINC05424725