MMsINC Database Search


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MMsINC code: MMs00664065

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(C)c(cc1N)C)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6732 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.95091	SlogP: 3.98514	Reactive groups: 0

Topological Properties
Globularity: 0.112736	Sterimol/B1: 3.79873	Sterimol/B2: 4.65065	Sterimol/B3: 4.75648
Sterimol/B4: 7.60234	Sterimol/L: 15.6775

Surface and Volume Properties
Accessible surface: 614.962	Positive charged surface: 428.978	Negative charged surface: 185.984	Volume: 364.25
Hydrophobic surface: 508.718	Hydrophilic surface: 106.244

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.