MMsINC Database Search


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MMsINC code: MMs02610242

Type: Neutral
Formula: C₂₂H₂₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCCCC2)c1)C

InChI:

InChI=1/C22H24N4O/c1-16-24-21(13-22(25-16)26-10-4-3-5-11-26)19-12-18(14-23-15-19)17-6-8-20(27-2)9-7-17/h6-9,12-15H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.336 kcal/mol

Physical Properties
Molecular Weight: 360.461 g/mol	logS: -4.88665	SlogP: 4.51292	Reactive groups: 0

Topological Properties
Globularity: 0.0135461	Sterimol/B1: 1.97695	Sterimol/B2: 3.03816	Sterimol/B3: 3.15195
Sterimol/B4: 8.66396	Sterimol/L: 20.4988

Surface and Volume Properties
Accessible surface: 654.14	Positive charged surface: 470.77	Negative charged surface: 167.158	Volume: 363
Hydrophobic surface: 586.638	Hydrophilic surface: 67.502

Pharmacophoric Properties
Hydrogen bond donors: 0	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.