MMsINC Database Search


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MMsINC code: MMs03009037

Type: Neutral
Formula: C₂₂H₂₀N₄O₂

SMILES:

O(C(=O)c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1cc(ccc1)C)CC

InChI:

InChI=1/C22H20N4O2/c1-4-28-22(27)18-12-19(16-8-6-10-23-13-16)24-21-20(18)15(3)25-26(21)17-9-5-7-14(2)11-17/h5-13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.049 kcal/mol

Physical Properties
Molecular Weight: 372.428 g/mol	logS: -5.99768	SlogP: 4.27604	Reactive groups: 0

Topological Properties
Globularity: 0.0372394	Sterimol/B1: 2.66386	Sterimol/B2: 4.15394	Sterimol/B3: 4.69811
Sterimol/B4: 9.6709	Sterimol/L: 17.5465

Surface and Volume Properties
Accessible surface: 654.694	Positive charged surface: 416.268	Negative charged surface: 227.115	Volume: 360.625
Hydrophobic surface: 568.987	Hydrophilic surface: 85.707

Pharmacophoric Properties
Hydrogen bond donors: 0	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.