MMsINC Database Search


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MMsINC code: MMs00636388

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O(C(=O)Cc1ccc(Nc2c3c(nc4c2cccc4)n(nc3C)C)cc1)CC

InChI:

InChI=1/C22H22N4O2/c1-4-28-19(27)13-15-9-11-16(12-10-15)23-21-17-7-5-6-8-18(17)24-22-20(21)14(2)25-26(22)3/h5-12H,4,13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.287 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -6.09133	SlogP: 4.63829	Reactive groups: 1

Topological Properties
Globularity: 0.0765813	Sterimol/B1: 3.1606	Sterimol/B2: 4.93753	Sterimol/B3: 6.05402
Sterimol/B4: 6.26852	Sterimol/L: 19.0881

Surface and Volume Properties
Accessible surface: 668.8	Positive charged surface: 462.524	Negative charged surface: 199.947	Volume: 368.25
Hydrophobic surface: 567.32	Hydrophilic surface: 101.48

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.