MMsINC Database Search


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MMsINC code: MMs00890811

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1ccc(cc1)C(C)C)C(=CC=C2)C

InChI:

InChI=1/C22H22N4O2/c1-13(2)15-7-9-16(10-8-15)23-21(27)18-12-17-20(25(18)4)24-19-14(3)6-5-11-26(19)22(17)28/h5-13H,1-4H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8692 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.3054	SlogP: 4.7194	Reactive groups: 0

Topological Properties
Globularity: 0.017592	Sterimol/B1: 2.24202	Sterimol/B2: 3.27247	Sterimol/B3: 3.35932
Sterimol/B4: 6.98882	Sterimol/L: 20.4281

Surface and Volume Properties
Accessible surface: 656.53	Positive charged surface: 403.906	Negative charged surface: 252.624	Volume: 360.875
Hydrophobic surface: 528.523	Hydrophilic surface: 128.007

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.