MMsINC Database Search


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MMsINC code: MMs03414388

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O(C)c1ccc(OC)cc1NCc1cnc2nc(nc(N)c2c1CC)N

InChI:

InChI=1/C18H22N6O2/c1-4-12-10(9-22-17-15(12)16(19)23-18(20)24-17)8-21-13-7-11(25-2)5-6-14(13)26-3/h5-7,9,21H,4,8H2,1-3H3,(H4,19,20,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.906 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -5.12236	SlogP: 2.64727	Reactive groups: 0

Topological Properties
Globularity: 0.108563	Sterimol/B1: 2.40349	Sterimol/B2: 2.48332	Sterimol/B3: 6.44818
Sterimol/B4: 8.26647	Sterimol/L: 17.6898

Surface and Volume Properties
Accessible surface: 614.072	Positive charged surface: 469.528	Negative charged surface: 139.554	Volume: 333.375
Hydrophobic surface: 382.211	Hydrophilic surface: 231.861

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.