MMsINC Database Search


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MMsINC code: MMs01058947

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1c(cccc1C)C)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C23H22N4O/c1-15-6-4-7-16(2)22(15)26-21(28)14-18-9-11-19(12-10-18)27-17(3)25-20-8-5-13-24-23(20)27/h4-13H,14H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.069 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -5.84606	SlogP: 4.52693	Reactive groups: 0

Topological Properties
Globularity: 0.061297	Sterimol/B1: 2.65815	Sterimol/B2: 3.69257	Sterimol/B3: 4.99607
Sterimol/B4: 6.66739	Sterimol/L: 17.7924

Surface and Volume Properties
Accessible surface: 654.7	Positive charged surface: 419.917	Negative charged surface: 234.783	Volume: 368.75
Hydrophobic surface: 595.929	Hydrophilic surface: 58.771

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.