MMsINC Database Search


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MMsINC code: MMs00890846

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N2C(=Nc3n(C)c(cc13)C(=O)Nc1c(cc(cc1C)C)C)C(=CC=C2)C

InChI:

InChI=1/C22H22N4O2/c1-12-9-14(3)18(15(4)10-12)23-21(27)17-11-16-20(25(17)5)24-19-13(2)7-6-8-26(19)22(16)28/h6-11H,1-5H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.173 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.5959	SlogP: 4.52126	Reactive groups: 0

Topological Properties
Globularity: 0.0315322	Sterimol/B1: 2.27085	Sterimol/B2: 2.89741	Sterimol/B3: 4.17077
Sterimol/B4: 7.13835	Sterimol/L: 19.1524

Surface and Volume Properties
Accessible surface: 635.233	Positive charged surface: 370.064	Negative charged surface: 265.168	Volume: 363.5
Hydrophobic surface: 557.434	Hydrophilic surface: 77.799

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.