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CHEMDIV-ZINC04791347

MMsINC code: MMs00956152

Type: Ionized
Formula: C₂₃H₂₉N₄O₄+

SMILES:

O=C1N(CCOC)C(=O)Nc2c1ccc(c2)C(=O)NCCC[NH+](Cc1ccccc1)C

InChI:

InChI=1/C23H28N4O4/c1-26(16-17-7-4-3-5-8-17)12-6-11-24-21(28)18-9-10-19-20(15-18)25-23(30)27(22(19)29)13-14-31-2/h3-5,7-10,15H,6,11-14,16H2,1-2H3,(H,24,28)(H,25,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0816 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -3.96385	SlogP: 1.4219	Reactive groups: 0

Topological Properties
Globularity: 0.0396208	Sterimol/B1: 2.26191	Sterimol/B2: 4.79053	Sterimol/B3: 5.50712
Sterimol/B4: 5.6439	Sterimol/L: 22.4983

Surface and Volume Properties
Accessible surface: 765.708	Positive charged surface: 558.524	Negative charged surface: 207.184	Volume: 421.375
Hydrophobic surface: 590.154	Hydrophilic surface: 175.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs00956151
CHEMDIV-ZINC04791347