MMsINC Database Search


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MMsINC code: MMs00826708

Type: Ionized
Formula: C₂₃H₂₁N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nn(cc1C[NH2+]Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H20N4O2/c28-27(29)22-13-11-19(12-14-22)23-20(16-24-15-18-7-3-1-4-8-18)17-26(25-23)21-9-5-2-6-10-21/h1-14,17,24H,15-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6285 kcal/mol

Physical Properties
Molecular Weight: 385.447 g/mol	logS: -6.20821	SlogP: 4.2439	Reactive groups: 0

Topological Properties
Globularity: 0.119027	Sterimol/B1: 2.29409	Sterimol/B2: 3.50314	Sterimol/B3: 5.71332
Sterimol/B4: 10.2807	Sterimol/L: 17.074

Surface and Volume Properties
Accessible surface: 685.273	Positive charged surface: 351.871	Negative charged surface: 333.402	Volume: 381.75
Hydrophobic surface: 553.491	Hydrophilic surface: 131.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00826707
CHEMBRIDGE-ZINC05014011