MMsINC Database Search


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MMsINC code: MMs01843240

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CCCC)c1ccccc1C

InChI:

InChI=1/C22H22N4O/c1-3-4-13-26-21-18(14-16-10-6-8-12-19(16)23-21)20(25-26)24-22(27)17-11-7-5-9-15(17)2/h5-12,14H,3-4,13H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0912 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -7.18658	SlogP: 5.21172	Reactive groups: 0

Topological Properties
Globularity: 0.0340901	Sterimol/B1: 2.08833	Sterimol/B2: 2.3558	Sterimol/B3: 4.36134
Sterimol/B4: 12.0833	Sterimol/L: 16.5762

Surface and Volume Properties
Accessible surface: 656.691	Positive charged surface: 412.985	Negative charged surface: 233.204	Volume: 357.125
Hydrophobic surface: 577.879	Hydrophilic surface: 78.812

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.