MMsINC Database Search


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MMsINC code: MMs00885429

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C22H22N4O/c1-16-7-6-10-18(13-16)26-14-19(17-8-4-3-5-9-17)20-21(23-11-12-27-2)24-15-25-22(20)26/h3-10,13-15H,11-12H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1292 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -6.68323	SlogP: 4.45422	Reactive groups: 0

Topological Properties
Globularity: 0.061965	Sterimol/B1: 2.42816	Sterimol/B2: 4.33395	Sterimol/B3: 5.24646
Sterimol/B4: 7.34416	Sterimol/L: 17.3998

Surface and Volume Properties
Accessible surface: 628.209	Positive charged surface: 435.917	Negative charged surface: 187.736	Volume: 361
Hydrophobic surface: 552.844	Hydrophilic surface: 75.365

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