MMsINC Database Search


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MMsINC code: MMs01694870

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1c2c(nccc2)ccc1)Cn1c2c(nc1CCCC)cccc2

InChI:

InChI=1/C22H22N4O/c1-2-3-13-21-24-19-9-4-5-12-20(19)26(21)15-22(27)25-18-11-6-10-17-16(18)8-7-14-23-17/h4-12,14H,2-3,13,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5291 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.50806	SlogP: 4.83217	Reactive groups: 0

Topological Properties
Globularity: 0.150432	Sterimol/B1: 2.36327	Sterimol/B2: 3.49009	Sterimol/B3: 5.45559
Sterimol/B4: 9.50476	Sterimol/L: 16.7974

Surface and Volume Properties
Accessible surface: 629.485	Positive charged surface: 407.371	Negative charged surface: 218.698	Volume: 359.875
Hydrophobic surface: 542.632	Hydrophilic surface: 86.853

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.