MMsINC Database Search


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MMsINC code: MMs01058932

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(CCNC(=O)c1ccc(-n2c3ncccc3nc2-c2ccccc2)cc1)C

InChI:

InChI=1/C22H20N4O2/c1-28-15-14-24-22(27)17-9-11-18(12-10-17)26-20(16-6-3-2-4-7-16)25-19-8-5-13-23-21(19)26/h2-13H,14-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.936 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -6.4758	SlogP: 3.4637	Reactive groups: 0

Topological Properties
Globularity: 0.0999357	Sterimol/B1: 2.291	Sterimol/B2: 5.73281	Sterimol/B3: 6.8217
Sterimol/B4: 7.59666	Sterimol/L: 17.4843

Surface and Volume Properties
Accessible surface: 656.542	Positive charged surface: 447.572	Negative charged surface: 208.97	Volume: 360
Hydrophobic surface: 581.771	Hydrophilic surface: 74.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.