MMsINC Database Search


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MMsINC code: MMs00568673

Type: Neutral
Formula: C₂₂H₂₀N₄O

SMILES:

o1c2c(ncnc2NCCc2c3cc(ccc3[nH]c2C)C)c2c1cccc2

InChI:

InChI=1/C22H20N4O/c1-13-7-8-18-17(11-13)15(14(2)26-18)9-10-23-22-21-20(24-12-25-22)16-5-3-4-6-19(16)27-21/h3-8,11-12,26H,9-10H2,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8346 kcal/mol

Physical Properties
Molecular Weight: 356.429 g/mol	logS: -6.56285	SlogP: 5.12871	Reactive groups: 0

Topological Properties
Globularity: 0.0738977	Sterimol/B1: 1.969	Sterimol/B2: 4.07396	Sterimol/B3: 5.67106
Sterimol/B4: 9.40658	Sterimol/L: 18.7881

Surface and Volume Properties
Accessible surface: 650.523	Positive charged surface: 415.665	Negative charged surface: 224.603	Volume: 348.875
Hydrophobic surface: 521.805	Hydrophilic surface: 128.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.