MMsINC Database Search


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MMsINC code: MMs03413243

Type: Neutral
Formula: C₁₈H₂₂N₆O₂

SMILES:

O(CC)c1ccc(OC)cc1NCc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C18H22N6O2/c1-4-26-14-6-5-12(25-3)7-13(14)21-8-11-9-22-17-15(10(11)2)16(19)23-18(20)24-17/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)=85.5735 kcal/mol

Physical Properties
Molecular Weight: 354.414 g/mol	logS: -4.93435	SlogP: 2.78342	Reactive groups: 0

Topological Properties
Globularity: 0.0908636	Sterimol/B1: 2.37664	Sterimol/B2: 4.22982	Sterimol/B3: 4.51579
Sterimol/B4: 9.74101	Sterimol/L: 17.6388

Surface and Volume Properties
Accessible surface: 625.75	Positive charged surface: 466.11	Negative charged surface: 154.773	Volume: 335.125
Hydrophobic surface: 383.921	Hydrophilic surface: 241.829

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.