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MMsINC code: MMs03541844

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O=C(NC(=O)NC1CCN(CC1)Cc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H24N4O2/c27-21(16-6-2-1-3-7-16)25-22(28)24-18-10-12-26(13-11-18)15-17-14-23-20-9-5-4-8-19(17)20/h1-9,14,18,23H,10-13,15H2,(H2,24,25,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8911 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -4.26761	SlogP: 3.5383	Reactive groups: 0

Topological Properties
Globularity: 0.0727055	Sterimol/B1: 3.77039	Sterimol/B2: 4.28802	Sterimol/B3: 4.36353
Sterimol/B4: 5.85091	Sterimol/L: 19.8482

Surface and Volume Properties
Accessible surface: 664.874	Positive charged surface: 421.088	Negative charged surface: 239.876	Volume: 369.25
Hydrophobic surface: 529.001	Hydrophilic surface: 135.873

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03541845
PUBCHEM-ZINC06095770