MMsINC Database Search


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MMsINC code: MMs03452773

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C(Nc1nc(cc(c1)C)C)c1cc(ccc1)C(=O)Nc1nc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1223 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -5.00572	SlogP: 4.21488	Reactive groups: 0

Topological Properties
Globularity: 0.00406015	Sterimol/B1: 2.52821	Sterimol/B2: 2.65712	Sterimol/B3: 4.64587
Sterimol/B4: 6.23538	Sterimol/L: 21.596

Surface and Volume Properties
Accessible surface: 688.575	Positive charged surface: 421.918	Negative charged surface: 266.657	Volume: 367.25
Hydrophobic surface: 587.53	Hydrophilic surface: 101.045

Pharmacophoric Properties
Hydrogen bond donors: 2	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.