PUBCHEM-ZINC05318527

MMsINC code: MMs03239060

• Type: Neutral
• Formula: C₁₈H₂₂N₆O₂
• SMILES: O=C1NC(=O)N=C2Nc3c(N=C12)cccc3CCCN1CCN(CC1)C
• InChI: InChI=1/C18H22N6O2/c1-23-8-10-24(11-9-23)7-3-5-12-4-2-6-13-14(12)20-16-15(19-13)17(25)22-18(26)21-16/h2,4,6H,3,5,7-11H2,1H3,(H2,20,21,22,25,26)

Potential Energy
Epot(MMFF94)=76.873 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.414 g/mol
• logS: -3.23232
• SlogP: 1.01287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0770035
• Sterimol/B1: 2.38214
• Sterimol/B2: 4.56416
• Sterimol/B3: 4.64663
• Sterimol/B4: 7.46627
• Sterimol/L: 16.5956

Surface and Volume Properties

• Accessible surface: 605.776
• Positive charged surface: 441.888
• Negative charged surface: 163.887
• Volume: 331.75
• Hydrophobic surface: 416.374
• Hydrophilic surface: 189.402

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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