MMsINC Database Search


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MMsINC code: MMs01058948

Type: Neutral
Formula: C₂₃H₂₂N₄O

SMILES:

O=C(Nc1ccccc1CC)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.223 kcal/mol

Physical Properties
Molecular Weight: 370.456 g/mol	logS: -6.20081	SlogP: 4.47246	Reactive groups: 0

Topological Properties
Globularity: 0.044817	Sterimol/B1: 3.27785	Sterimol/B2: 3.29878	Sterimol/B3: 3.90714
Sterimol/B4: 7.01881	Sterimol/L: 18.5302

Surface and Volume Properties
Accessible surface: 666.462	Positive charged surface: 426.204	Negative charged surface: 240.258	Volume: 370
Hydrophobic surface: 587.679	Hydrophilic surface: 78.783

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.