MMsINC Database Search


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MMsINC code: MMs00885440

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O(CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1123 kcal/mol

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

Topological Properties
Globularity: 0.0428267	Sterimol/B1: 3.06912	Sterimol/B2: 3.63597	Sterimol/B3: 5.70658
Sterimol/B4: 5.94537	Sterimol/L: 18.2913

Surface and Volume Properties
Accessible surface: 632.863	Positive charged surface: 437.82	Negative charged surface: 189.867	Volume: 361
Hydrophobic surface: 554.767	Hydrophilic surface: 78.096

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.