MMsINC Database Search


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MMsINC code: MMs00826647

Type: Neutral
Formula: C₂₃H₂₀N₄O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1nn(cc1CNCc1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.551 kcal/mol

Physical Properties
Molecular Weight: 384.439 g/mol	logS: -6.2326	SlogP: 5.2701	Reactive groups: 0

Topological Properties
Globularity: 0.0740781	Sterimol/B1: 2.22872	Sterimol/B2: 3.49559	Sterimol/B3: 5.45713
Sterimol/B4: 10.9081	Sterimol/L: 16.9142

Surface and Volume Properties
Accessible surface: 662.02	Positive charged surface: 323.475	Negative charged surface: 338.546	Volume: 373.25
Hydrophobic surface: 530.692	Hydrophilic surface: 131.328

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00826648
CHEMBRIDGE-ZINC05013923