IBS-ZINC04064607

MMsINC code: MMs01878137

• Type: Neutral
• Formula: C₂₁H₂₂N₆O₃
• SMILES: O=C1N=C(Nc2nc(cc(n2)C)C)N(CCc2c3c([nH]c2)cccc3)C(C1)C(O)=O
• InChI: InChI=1/C21H22N6O3/c1-12-9-13(2)24-20(23-12)26-21-25-18(28)10-17(19(29)30)27(21)8-7-14-11-22-16-6-4-3-5-15(14)16/h3-6,9,11,17,22H,7-8,10H2,1-2H3,(H,29,30)(H,23,24,25,26,28)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=30.056 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.446 g/mol
• logS: -4.08153
• SlogP: 2.27081
• Reactive groups: 0

Topological Properties

• Globularity: 0.0865546
• Sterimol/B1: 2.1863
• Sterimol/B2: 5.50199
• Sterimol/B3: 5.94827
• Sterimol/B4: 7.41903
• Sterimol/L: 15.922

Surface and Volume Properties

• Accessible surface: 672.767
• Positive charged surface: 413.625
• Negative charged surface: 254.514
• Volume: 375.25
• Hydrophobic surface: 464.387
• Hydrophilic surface: 208.38

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1